Ghvlmmxlljqwqx-hsfiyanasa-

Details

• Internal ID: 579a3f1a-548c-4aca-84c7-c3d13a1067c7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4S,5R,6R)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5(C(C(C(O5)CO)O)OC(=O)C6=CC=CC=C6)COC(=O)C=CC7=CC=C(C=C7)O)CO)OC(=O)C=CC8=CC(=C(C=C8)O)OC)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@@H]([C@H](O[C@@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@]5([C@H]([C@@H]([C@H](O5)CO)O)OC(=O)C6=CC=CC=C6)COC(=O)/C=C/C7=CC=C(C=C7)O)CO)OC(=O)/C=C/C8=CC(=C(C=C8)O)OC)O)O)O)O
• InChI: InChI=1S/C60H68O30/c1-78-36-22-30(10-17-34(36)65)13-20-42(67)80-27-41-46(71)49(74)51(76)58(84-41)86-53-52(85-44(69)21-14-31-11-18-35(66)37(23-31)79-2)40(26-63)83-59(54(53)87-57-50(75)48(73)45(70)38(24-61)82-57)90-60(28-81-43(68)19-12-29-8-15-33(64)16-9-29)55(47(72)39(25-62)89-60)88-56(77)32-6-4-3-5-7-32/h3-23,38-41,45-55,57-59,61-66,70-76H,24-28H2,1-2H3/b19-12+,20-13+,21-14+/t38-,39-,40-,41-,45-,46-,47-,48+,49+,50-,51-,52-,53+,54-,55+,57+,58+,59-,60+/m1/s1
• InChI Key: GHVLMMXLLJQWQX-HSFIYANASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₆₈O₃₀
• Molecular Weight: 1269.20 g/mol
• Exact Mass: 1268.37954075 g/mol
• Topological Polar Surface Area (TPSA): 451.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): -1.96
• H-Bond Acceptor: 30
• H-Bond Donor: 13
• Rotatable Bonds: 24

Synonyms

• InChI=1/C60H68O30/c1-78-36-22-30(10-17-34(36)65)13-20-42(67)80-27-41-46(71)49(74)51(76)58(84-41)86-53-52(85-44(69)21-14-31-11-18-35(66)37(23-31)79-2)40(26-63)83-59(54(53)87-57-50(75)48(73)45(70)38(24-61)82-57)90-60(28-81-43(68)19-12-29-8-15-33(64)16-9-29)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7932	79.32%
Caco-2	-	0.8634	86.34%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.9000	90.00%
Subcellular localzation	Mitochondria	0.7226	72.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8150	81.50%
OATP1B3 inhibitior	+	0.9557	95.57%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7455	74.55%
P-glycoprotein inhibitior	+	0.7459	74.59%
P-glycoprotein substrate	+	0.5777	57.77%
CYP3A4 substrate	+	0.7106	71.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8593	85.93%
CYP3A4 inhibition	-	0.7733	77.33%
CYP2C9 inhibition	-	0.8269	82.69%
CYP2C19 inhibition	-	0.7818	78.18%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	-	0.8862	88.62%
CYP2C8 inhibition	+	0.8840	88.40%
CYP inhibitory promiscuity	-	0.7325	73.25%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6680	66.80%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.8996	89.96%
Skin irritation	-	0.8527	85.27%
Skin corrosion	-	0.9511	95.11%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7626	76.26%
Micronuclear	-	0.5326	53.26%
Hepatotoxicity	-	0.8466	84.66%
skin sensitisation	-	0.8034	80.34%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8419	84.19%
Acute Oral Toxicity (c)	III	0.6640	66.40%
Estrogen receptor binding	+	0.7610	76.10%
Androgen receptor binding	+	0.7272	72.72%
Thyroid receptor binding	+	0.5938	59.38%
Glucocorticoid receptor binding	+	0.6315	63.15%
Aromatase binding	+	0.5835	58.35%
PPAR gamma	+	0.7534	75.34%
Honey bee toxicity	-	0.6501	65.01%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5445	54.45%
Fish aquatic toxicity	+	0.9363	93.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.25%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.17%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.51%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.96%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.27%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.15%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.11%	95.56%
CHEMBL3194	P02766	Transthyretin	92.47%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.30%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	91.13%	91.49%
CHEMBL4208	P20618	Proteasome component C5	87.44%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.07%	95.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.04%	83.00%
CHEMBL3401	O75469	Pregnane X receptor	85.91%	94.73%
CHEMBL2581	P07339	Cathepsin D	85.89%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.89%	91.19%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	84.92%	89.44%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.60%	97.14%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	84.01%	97.03%
CHEMBL5255	O00206	Toll-like receptor 4	83.84%	92.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.80%	91.07%
CHEMBL5028	O14672	ADAM10	82.36%	97.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.29%	95.83%
CHEMBL2535	P11166	Glucose transporter	81.99%	98.75%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.71%	89.67%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.02%	80.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.56%	99.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.46%	91.71%

Plants that contains it

• Polygala myrtifolia

Cross-Links

• PubChem: 11815204
• LOTUS: LTS0199767
• wikiData: Q105008745