2-(hydroxymethyl)-6-[[17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol

Details

• Internal ID: 75db1e77-e343-47f1-bfca-0f7ed8a574c5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 2-(hydroxymethyl)-6-[[17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(C)CCC(C(C)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC6C(C(C(C(O6)CO)O)O)O)O
• SMILES (Isomeric): CC(C)CCC(C(C)C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC6C(C(C(C(O6)CO)O)O)O)O
• InChI: InChI=1S/C39H66O13/c1-18(2)6-9-25(42)19(3)29-26(50-37-35(48)33(46)31(44)28(17-41)52-37)15-24-22-8-7-20-14-21(10-12-38(20,4)23(22)11-13-39(24,29)5)49-36-34(47)32(45)30(43)27(16-40)51-36/h7,18-19,21-37,40-48H,6,8-17H2,1-5H3
• InChI Key: QOAMLEXTNGMRLG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₆O₁₃
• Molecular Weight: 742.90 g/mol
• Exact Mass: 742.45034216 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 2.50

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	99.25%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.68%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.02%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.95%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.75%	97.09%
CHEMBL2581	P07339	Cathepsin D	94.71%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.06%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.00%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.04%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.66%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	89.68%	98.10%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.68%	94.08%
CHEMBL2094135	Q96BI3	Gamma-secretase	89.56%	98.05%
CHEMBL2996	Q05655	Protein kinase C delta	89.54%	97.79%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.67%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.19%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.17%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.43%	89.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.08%	89.05%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.98%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.91%	97.14%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.91%	94.62%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.79%	94.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.22%	90.08%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.09%	89.67%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.36%	97.33%
CHEMBL3401	O75469	Pregnane X receptor	80.18%	94.73%

Plants that contains it

• Ruscus hypophyllum

Cross-Links

• PubChem: 163004516
• LOTUS: LTS0100129
• wikiData: Q105224764