Mechanism of Synsepalum dulcificum Daniell. Inhibiting Lung Adenocarcinoma

Table 2

Detailed ADME information of the compound.

Name	Inchikey	MW	AlogP	Hdon	Hacc	OB (%)	Caco-2	BBB	DL	FASA	TPSA	RBN	HL
L-Phenylalanine	COLNVLDHVKWLRT-QMMMGPOBSA-N	165.21	0.96	3	3	41.62	0.36	0.22	0.04	63.32	0	3	4.62
L-Glutamate	WHUUTDBJXJRKMK-VKHMYHEASA-N	147.15	−0.92	4	5	6.66	−1.05	−1.97	0.02	100.62	0	4	0
L-Arginine	ODKSFYDXXFIFQN-BYPYZUCNSA-N	174.24	−1.11	7	6	47.64	−0.49	−1.04	0.03	125.22	0	6	0.85
L-Lysine	KDXKERNSBIXSRK-YFKPBYRVSA-N	146.22	−0.68	5	4	29.33	−0.66	−1.44	0.02	89.34	0	5	0
Uridine	DRTQHJPVMGBUCF-XVFCMESISA-N	244.23	−2.45	4	8	10.49	−1.14	−1.61	0.11	124.78	0	2	0
L-Aspartate	CKLJMWTZIZZHCS-REOHCLBHSA-N	133.12	−1.24	4	5	79.74	−1.02	−1.53	0.02	100.62	0	3	11.38
Palmitic acid	IPCSVZSSVZVIGE-UHFFFAOYSA-N	256.48	6.37	1	2	19.3	1.09	1	0.1	37.3	0	14	0
L-Histidine	HNDVDQJCIGZPNO-YFKPBYRVSA-N	155.18	−1.01	4	4	53.18	−0.25	−0.4	0.03	92	0	3	−5.72
Quercetin	REFJWTPEDVJJIY-UHFFFAOYSA-N	302.25	1.5	5	7	46.43	0.05	−0.77	0.28	131.36	0.38	1	14.4
Vanillic acid	WKOLLVMJNQIZCI-UHFFFAOYSA-N	168.16	1.15	2	4	35.47	0.43	0.09	0.04	66.76	0.34	2	11.62
Linoleic acid	OYHQOLUKZRVURQ-HZJYTTRNSA-N	280.5	6.39	1	2	41.9	1.16	0.9	0.14	37.3	0.25	14	7.5
Oleanolic acid	MIJYXULNPSFWEK-GTOFXWBISA-N	456.78	6.42	2	3	29.02	0.59	0.07	0.76	57.53	0.25	1	0
Dodecanoic acid	POULHZVOKOAJMA-UHFFFAOYSA-N	200.36	4.54	1	2	23.59	1.02	1.1	0.04	37.3	0	10	0
trans-Ferulic acid	KSEBMYQBYZTDHS-HWKANZROSA-N	194.2	1.62	2	4	39.56	0.47	−0.03	0.06	66.76	0.34	3	2.38
4-Aminobutyric acid	BTCSSZJGUNDROE-UHFFFAOYSA-N	103.14	−0.62	3	3	24.09	−0.26	−0.57	0.01	63.32	0	3	0
Kaempferol	IYRMWMYZSQPJKC-UHFFFAOYSA-N	286.25	1.77	4	6	41.88	0.26	−0.55	0.24	111.13	0	1	14.74
L-Asparagine	DCXYFEDJOCDNAF-REOHCLBHSA-N	132.14	−1.85	5	5	83.96	−0.88	−1.15	0.02	106.41	0	3	11.59
alpha-Linolenic acid	DTOSIQBPPRVQHS-PDBXOOCHSA-N	278.48	5.95	1	2	45.01	1.21	0.84	0.15	37.3	0	13	5.54
1,3,5-Benzenetriol	QCDYQQDYXPDABM-UHFFFAOYSA-N	126.12	1.03	3	3	24.34	0.33	−0.06	0.02	60.69	0	0	0
(+)-Catechin	PFTAWBLQPZVEMU-DZGCQCFKSA-N	290.29	1.92	5	6	54.83	−0.03	−0.73	0.24	110.38	0	1	0.61
Trehalose	HDTRYLNUVZCQOY-LIZSDCNHSA-N	342.34	−4.26	8	11	2.32	−3.08	−7	0.24	189.53	0.23	4	0
Astragalin	JPUKWEQWGBDDQB-QSOFNFLRSA-N	448.41	−0.32	7	11	14.03	−1.34	−1.97	0.74	190.28	0.34	4	0
Erythritol	UNXHWFMMPAWVPI-ZXZARUISSA-N	122.14	−1.92	4	4	59.62	−1.3	−3.32	0.01	80.92	0.21	3	11.25
Quercitrin	OXGUCUVFOIWWQJ-HQBVPOQASA-N	448.41	0.3	7	11	4.04	−1.04	−1.94	0.74	190.28	0.33	3	0
Stachyose	UQZIYBXSHAGNOE-XNSRJBNMSA-N	666.66	−7.8	14	21	3.25	−5.54	−12.76	0.59	347.83	0.21	11	0
Morin	YXOLAZRVSSWPPT-UHFFFAOYSA-N	302.25	1.5	5	7	46.23	0	−0.77	0.27	131.36	0.41	1	15.51
4-Hydroxycinnamic acid	NGSWKAQJJWESNS-ZZXKWVIFSA-N	164.17	1.64	2	3	43.29	0.46	0.13	0.04	57.53	0.45	2	4.43
Raffinose	MUPFEKGTMRGPLJ-ZQSKZDJDSA-N	504.5	−6.06	11	16	11.79	−3.91	−8.77	0.66	268.68	0.21	8	0
Sucrose	CZMRCDWAGMRECN-UGDNZRGBSA-N	342.34	−4.31	8	11	7.17	−2.89	−6.67	0.23	189.53	0.2	5	0
Nicotinamide	DFPAKSUCGFBDDF-UHFFFAOYSA-N	122.14	−0.32	2	3	71.13	0.44	0.2	0.02	55.98	0.33	1	11.89
Stearic acid	QIQXTHQIDYTFRH-UHFFFAOYSA-N	284.54	7.28	1	2	17.83	1.15	1.22	0.14	37.3	0.19	16	0
Erucamide	UAUDZVJPLUQNMU-KTKRTIGZSA-N	337.66	8.06	2	2	27.85	1.27	0.75	0.26	43.09	0.18	19	0
4-Guanidinobutyric acid	TUHVEAJXIMEOSA-UHFFFAOYSA-N	145.19	−0.59	5	5	47.74	0.07	−0.28	0.02	99.2	0.27	5	−3.52
L-Malic acid	BJEPYKJPYRNKOW-REOHCLBHSA-N	134.1	−0.95	3	5	59.62	−0.87	−1.4	0.02	94.83	0.41	3	11.4
Tyramine	DZGWFCGJZKJUFP-UHFFFAOYSA-N	137.2	0.99	3	2	45.11	0.74	0.52	0.02	46.25	0.32	2	−2.52
Heptadecanoic acid	KEMQGTRYUADPNZ-UHFFFAOYSA-N	270.51	6.82	1	2	18.51	1.12	0.95	0.12	37.3	0.21	15	0
Phloridzin	IOUVKUPGCMBWBT-QNDFHXLGSA-N	436.45	0.75	7	10	2.88	−1.23	−2.02	0.6	177.14	0.34	7	0
2-Hydroxyadenine	DRAVOWXCEBXPTN-UHFFFAOYSA-N	151.15	−0.19	4	5	68.19	−0.55	−1.01	0.04	100.71	0.28	0	13.56
alpha-D-Glucose	WQZGKKKJIJFFOK-DVKNGEFBSA-N	180.18	−2.51	5	6	50.38	−1.93	−4.47	0.04	110.38	0.27	1	11.12
cis-9-Palmitoleic acid	SECPZKHBENQXJG-FPLPWBNLSA-N	254.46	5.92	1	2	35.78	1.18	0.88	0.1	37.3	0.24	13	5.29
Indole	SIKJAQJRHWYJAI-UHFFFAOYSA-N	117.16	2.12	1	0	34.38	1.81	2.07	0.03	15.79	0.2	0	5.56
L-Tryptophan	QIVBCDIJIAJPQS-VIFPVBQESA-N	204.25	1.25	4	3	75.93	0.26	−0.17	0.08	79.11	0.27	3	−2.49
Adenosine	OIRDTQYFTABQOQ-KQYNXXCUSA-N	267.28	−2.02	5	8	15.98	−1.56	−2.22	0.18	139.54	0.23	2	0
Adenine	GFFGJBXGBJISGV-UHFFFAOYSA-N	135.15	−0.58	3	4	62.81	−0.3	−0.63	0.03	80.48	0	0	13.33
Maleic acid	VZCYOOQTPOCHFL-UPHRSURJSA-N	116.08	−0.01	2	4	65.06	−0.46	−0.73	0.01	74.6	0.35	2	12.07
Salicylic acid	YGSDEFSMJLZEOE-UHFFFAOYSA-N	138.13	1.17	2	3	32.13	0.63	0.63	0.03	57.53	0.43	1	12
Chlorogenic acid	CWVRJTMFETXNAD-JUHZACGLSA-N	354.34	−0.42	6	9	11.93	−1.03	−1.71	0.33	164.75	0.37	5	0
Lanosterol	CAHGCLMLTWQZNJ-BQNIITSRSA-N	426.8	8.12	1	1	42.12	1.52	1.18	0.75	20.23	0.23	4	5.84
Myricetin	IKMDFBPHZNJCSN-UHFFFAOYSA-N	318.25	1.24	6	8	13.75	−0.15	−1.01	0.31	151.59	0.4	1	0
Anthranilic acid (vitamin L1)	RWZYAGGXGHYGMB-UHFFFAOYSA-N	137.15	0.69	3	3	60.35	0.25	0.15	0.03	63.32	0.41	1	11.9
L-Pyroglutamic acid	ODHCTXKNWHHXJC-VKHMYHEASA-N	129.13	−0.67	2	4	96.25	−0.2	−0.26	0.02	66.4	0.34	1	11.35
Quercetin 3′-methyl ether	WEPBGSIAWZTEJR-UHFFFAOYSA-N	316.28	1.57	4	7	10.1	0.2	−0.73	0.3	120.36	0.36	2	0
4-Hydroxybutanoic acid lactone	YEJRWHAVMIAJKC-UHFFFAOYSA-N	86.1	0.28	0	2	76.91	1.03	1.43	0.01	26.3	0.27	0	11.45
All cis-(6,9,12)-Linolenic acid	VZCCETWTMQHEPK-QNEBEIHSSA-N	278.48	5.95	1	2	45.01	1.2	0.7	0.15	37.3	0.27	13	5.97
Isovaleric acid	GWYFCOCPABKNJV-UHFFFAOYSA-N	102.15	1.15	1	2	62.17	0.82	1.09	0.01	37.3	0.29	2	11.36
D-Threitol	UNXHWFMMPAWVPI-QWWZWVQMSA-N	122.14	−1.92	4	4	46.41	−1.13	−2.97	0.01	80.92	0.19	3	11.3
L-Pipecolic acid	HXEACLLIILLPRG-YFKPBYRVSA-N	129.18	0.4	2	3	66.14	0.32	0.38	0.02	49.33	0.28	1	11.08
L-Threonine	AYFVYJQAPQTCCC-GBXIJSLDSA-N	119.14	−1.11	4	4	73.52	−0.87	−2.56	0.01	83.55	0.3	2	11.42
Hyperoside	OVSQVDMCBVZWGM-DTGCRPNFSA-N	464.41	−0.59	8	12	6.94	−1.42	−2.08	0.77	210.51	0	4	0
Dihydroxyacetone	RXKJFZQQPQGTFL-UHFFFAOYSA-N	90.09	−1.16	2	3	58.6	−0.56	−1.04	0.01	57.53	0.29	2	11.79
Propionic acid	XBDQKXXYIPTUBI-UHFFFAOYSA-N	74.09	0.44	1	2	93.06	0.6	0.89	0	37.3	0.31	1	11.81
trans-3-Coumaric acid	KKSDGJDHHZEWEP-SNAWJCMRSA-N	164.17	1.64	2	3	49.54	0.45	0.12	0.04	57.53	0.45	2	1.99
(+-)-Taxifolin	CXQWRCVTCMQVQX-LSDHHAIUSA-N	304.27	1.49	5	7	57.84	−0.23	−0.8	0.27	127.45	0.39	1	14.41
Phenylacetic acid	WLJVXDMOQOGPHL-UHFFFAOYSA-N	136.16	1.47	1	2	72.35	0.84	0.97	0.02	37.3	0.43	2	−2.03
Dihydrouracil	OIVLITBTBDPEFK-UHFFFAOYSA-N	114.12	−0.91	2	4	67.9	0.07	0.07	0.02	58.2	0.3	0	11.41
cis-Aconitate	GTZCVFVGUGFEME-IWQZZHSRSA-N	174.12	−0.41	3	6	11.12	−0.82	−1.23	0.04	111.9	0.42	4	0
Shikimate	JXOHGGNKMLTUBP-HSUXUTPPSA-N	174.17	−1.18	4	5	46.24	−1.16	−1.56	0.04	97.99	0.32	1	11.18
Diosmin	GZSOSUNBTXMUFQ-YFAPSIMESA-N	608.6	−0.44	8	15	12.7	−1.93	−2.7	0.66	238.2	0.29	7	0
(+)-Abscisic acid	JLIDBLDQVAYHNE-YKALOCIXSA-N	264.35	2	2	4	63.67	0.13	−0.2	0.13	74.6	0.35	3	5.51
Dopamine	VYFYYTLLBUKUHU-UHFFFAOYSA-N	153.2	0.72	4	3	74.4	0.3	−0.21	0.03	66.48	0.34	2	1.84
L-Leucine	ROHFNLRQFUQHCH-YFKPBYRVSA-N	131.2	0.63	3	3	72.92	−0.05	−0.37	0.01	63.32	0.29	3	11.41
L-Methionine	FFEARJCKVFRZRR-BYPYZUCNSA-N	149.24	−0.27	3	3	70.87	0.06	−0.17	0.01	88.62	0.37	4	11.69
Abscisic acid (cis, trans)	JLIDBLDQVAYHNE-QHFMCZIYSA-N	264.35	2	2	4	31.79	0.06	−0.26	0.13	74.6	0.34	3	5.61
Maslinic Acid	MDZKJHQSJHYOHJ-LLICELPBSA-N	472.78	5.46	3	4	15.54	0.1	−0.55	0.74	77.76	0.25	1	0
N-Methylanthranilic Acid	WVMBPWMAQDVZCM-UHFFFAOYSA-N	151.18	1.24	2	3	52.98	0.98	1.04	0.03	49.33	0.4	2	31.05
Linustatin	FERSMFQBWVBKQK-CXTTVELOSA-N	409.44	−3.32	7	12	2.54	−2.15	−2.86	0.41	202.32	0.28	6	0
3-Hydroxy-4-methoxycinnamic acid	QURCVMIEKCOAJU-HWKANZROSA-N	194.2	1.62	2	4	50.83	0.49	0.01	0.06	66.76	0	3	2.45
Uvaol	XUARCIYIVXVTAE-ZAPOICBTSA-N	442.8	6.26	2	2	17.13	0.73	−0.01	0.76	40.46	0.23	1	0
Homogentisic acid	IGMNYECMUMZDDF-UHFFFAOYSA-N	168.16	0.93	3	4	92.44	0.24	0	0.04	77.76	0.41	2	4.79
Epigallocatechin gallate	WMBWREPUVVBILR-WIYYLYMNSA-N	458.4	2.89	8	11	55.09	−0.57	−1.7	0.77	197.37	0.37	4	1.7
D-Galactarate	DSLZVSRJTYRBFB-DUHBMQHGSA-N	210.16	−2.52	6	8	15.96	−2.43	−5.33	0.06	155.52	0.4	5	0
Guanosine	NYHBQMYGNKIUIF-UUOKFMHZSA-N	283.28	−2.41	6	9	20.9	−1.22	−1.91	0.21	159.51	0.27	2	0
Mesaconic acid	HNEGQIOMVPPMNR-NSCUHMNNSA-N	130.11	0.44	2	4	69.77	−0.3	−0.53	0.02	74.6	0.38	2	11.8
Procyanidin B2	XFZJEEAOWLFHDH-NFJBMHMQSA-N	578.56	3.36	10	12	3.01	−1.14	−2.02	0.66	220.76	0.32	3	0
Procyanidin C1	MOJZMWJRUKIQGL-XILRTYJMSA-N	866.83	4.8	15	18	18.98	−1.99	−3.86	0.1	331.14	0.34	5	0
1,2-Benzenedicarboxylic acid	XNGIFLGASWRNHJ-UHFFFAOYSA-N	166.14	1.04	2	4	17.74	−0.05	−0.23	0.04	74.6	0.46	2	0
Inosine	UGQMRVRMYYASKQ-KQYNXXCUSA-N	268.26	−2.22	4	8	10.35	−1.26	−1.68	0.18	133.49	0.26	2	0
Naringenin-7-O-Glucoside	DLIKSSGEMUFQOK-SFTVRKLSSA-N	434.43	0.39	6	10	9.33	−1.23	−2.02	0.74	166.14	0.36	4	0
3-Dehydroshikimic acid	SLWWJZMPHJJOPH-PHDIDXHHSA-N	172.15	−0.93	3	5	46.09	−1.25	−2.06	0.04	94.83	0.38	1	11.52
Dehydroascorbic acid (Oxidized vitamin C)	SBJKKFFYIZUCET-JLAZNSOCSA-N	174.12	−1.63	2	6	65.67	−1.12	−1.39	0.04	100.9	0.49	2	11.48
Cytosine	OPTASPLRGRRNAP-UHFFFAOYSA-N	111.12	−0.99	3	4	50.04	0.31	0.33	0.02	71.77	0.32	0	11.83
D-Aspartic acid	CKLJMWTZIZZHCS-UWTATZPHSA-N	133.12	−1.24	4	5	70.57	−0.86	−1.14	0.02	100.62	0.4	3	11.4
D-Proline	ONIBWKKTOPOVIA-SCSAIBSYSA-N	115.15	−0.06	2	3	86.46	0.28	0.44	0.01	49.33	0.32	1	11.15
Sphingosine	WWUZIQQURGPMPG-KRWOKUGFSA-N	299.56	4.83	4	3	17.5	0.36	−0.29	0.16	66.48	0.16	15	0
trans-Vaccenic acid	UWHZIFQPPBDJPM-BQYQJAHWSA-N	282.52	6.84	1	2	33.13	1.17	0.95	0.14	37.3	0.23	15	5.44
Pyridoxine	LXNHXLLTXMVWPM-UHFFFAOYSA-N	169.2	−0.51	3	4	61.54	−0.16	−0.81	0.04	73.58	0.21	2	11.41
Phenylpyruvate	BTNMPGBKDVTSJY-UHFFFAOYSA-N	164.17	1.21	1	3	32.72	0.39	0.46	0.04	54.37	0.45	3	5.07
2,3-Dihydroxybenzoic acid	GLDQAMYCGOIJDV-UHFFFAOYSA-N	154.13	0.9	3	4	28.55	0.31	0.19	0.04	77.76	0.42	1	0
Cyclohexylamine	PAFZNILMFXTMIY-UHFFFAOYSA-N	99.2	1.21	2	1	86.34	1.06	1.14	0.01	26.02	0.17	0	10.86
D-Pipecolinic acid	HXEACLLIILLPRG-RXMQYKEDSA-N	129.18	0.4	2	3	59.88	0.41	0.51	0.02	49.33	0.27	1	11.03
Betaine	KWIUHFFTVRNATP-UHFFFAOYSA-N	341.29	2.9	1	7	24.8	0.36	−0.35	0.55	110.81	0.05	3	0
Pyruvaldehyde	AIJULSRZWUXGPQ-UHFFFAOYSA-N	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
N6,N6,N6-Trimethyl-L-lysine	MXNRLFUSFKVQSK-QMMMGPOBSA-N	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
Ribitol	HEBKCHPVOIAQTA-NGQZWQHPSA-N	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
myo-Inositol	CDAISMWEOUEBRE-UHFFFAOYSA-N	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
Glutathione	RWSXRVCMGQZWBV-WDSKDSINSA-N	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
Hydroxyproline	PMMYEEVYMWASQN-DMTCNVIQSA-N	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA