(8S,9S,10R,13S,14S,16S,17R)-16-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Details

• Internal ID: 8bd0044d-be3d-407b-aee6-74b0ea9ce162
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (8S,9S,10R,13S,14S,16S,17R)-16-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3CC4C5CCC6=CC(=O)CCC6(C5CCC4(C3C(C)C(CCC(C)C)O)C)C)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3C[C@H]4[C@@H]5CCC6=CC(=O)CC[C@@]6([C@H]5CC[C@@]4([C@H]3[C@H](C)[C@H](CCC(C)C)O)C)C)CO)O)O)O)O
• InChI: InChI=1S/C39H64O12/c1-18(2)7-10-26(42)19(3)29-27(16-25-23-9-8-21-15-22(41)11-13-38(21,5)24(23)12-14-39(25,29)6)49-37-34(47)35(31(44)28(17-40)50-37)51-36-33(46)32(45)30(43)20(4)48-36/h15,18-20,23-37,40,42-47H,7-14,16-17H2,1-6H3/t19-,20+,23-,24+,25+,26+,27+,28-,29+,30+,31+,32-,33-,34-,35+,36+,37-,38+,39+/m1/s1
• InChI Key: GFAHCYZVRAODBE-WBTWMXDWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₄O₁₂
• Molecular Weight: 724.90 g/mol
• Exact Mass: 724.43977747 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 2.90

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	99.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.10%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.89%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.13%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.03%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.33%	97.09%
CHEMBL2581	P07339	Cathepsin D	94.01%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.92%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.00%	89.00%
CHEMBL1871	P10275	Androgen Receptor	91.94%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.88%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.79%	85.14%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.23%	97.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.71%	94.45%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	85.90%	92.78%
CHEMBL4581	P52732	Kinesin-like protein 1	85.33%	93.18%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.69%	97.36%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.94%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.20%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.70%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.41%	100.00%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	81.18%	92.86%
CHEMBL237	P41145	Kappa opioid receptor	80.79%	98.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.46%	90.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.34%	91.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.23%	94.00%

Plants that contains it

• Allium schubertii

Cross-Links

• PubChem: 101611830
• LOTUS: LTS0080009
• wikiData: Q105007459