16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-17-(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: 8378d62d-fe57-4169-9e74-10f074b9ec91
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-17-(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(C(OC2OC3CC4C5CCC6=CC(=O)CCC6(C5CCC4(C3C(C)C(CCC(C)C)O)C)C)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4C5CCC6=CC(=O)CCC6(C5CCC4(C3C(C)C(CCC(C)C)O)C)C)CO)O)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)49-37-35(33(46)31(44)28(17-40)50-37)51-36-34(47)32(45)30(43)20(4)48-36/h15,18-20,23-37,40,42-47H,7-14,16-17H2,1-6H3
• InChI Key: WAJUOVWZQFWDHS-UHFFFAOYSA-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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.99%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.20%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.13%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.75%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.69%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.51%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.10%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.01%	85.14%
CHEMBL1871	P10275	Androgen Receptor	91.73%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.57%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.59%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.50%	86.33%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.23%	97.33%
CHEMBL332	P03956	Matrix metalloproteinase-1	85.90%	94.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.79%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.42%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.20%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	82.75%	98.10%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.57%	94.00%
CHEMBL4581	P52732	Kinesin-like protein 1	82.57%	93.18%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.19%	92.78%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.50%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.29%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.01%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.46%	90.71%

Plants that contains it

• Tribulus cistoides

Cross-Links

• PubChem: 162910013
• LOTUS: LTS0236226
• wikiData: Q105300273