NCGC00385755-01_C39H62O15_(3beta,5alpha,15alpha,22xi,23S,25R)-15,23-Dihydroxy-26-oxospirostan-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside

Details

• Internal ID: 2e28d027-bce7-4a64-b38e-dd5896f1c74c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5'-dihydroxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2'-one
• SMILES (Canonical): CC1CC(C2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C)OC1=O)O
• SMILES (Isomeric): CC1CC(C2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C)OC1=O)O
• InChI: InChI=1S/C39H62O15/c1-15-12-23(41)39(54-34(15)48)16(2)24-32(53-39)28(44)25-20-7-6-18-13-19(8-10-37(18,4)21(20)9-11-38(24,25)5)50-36-33(30(46)27(43)22(14-40)51-36)52-35-31(47)29(45)26(42)17(3)49-35/h15-33,35-36,40-47H,6-14H2,1-5H3
• InChI Key: BVALVRBXQYLPOW-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₂O₁₅
• Molecular Weight: 770.90 g/mol
• Exact Mass: 770.40887127 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: 1.60

Synonyms

• NCGC00385755-01_C39H62O15_(3beta,5alpha,15alpha,22xi,23S,25R)-15,23-Dihydroxy-26-oxospirostan-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside

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	97.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.87%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.78%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.99%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	90.36%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.89%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.14%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.48%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.77%	96.77%
CHEMBL1937	Q92769	Histone deacetylase 2	87.24%	94.75%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.02%	97.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.63%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.38%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.19%	95.56%
CHEMBL1871	P10275	Androgen Receptor	84.81%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.73%	96.61%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.58%	97.36%
CHEMBL5255	O00206	Toll-like receptor 4	83.60%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.48%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.48%	92.94%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.33%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.58%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.11%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.96%	96.21%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.86%	90.08%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.82%	97.50%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.74%	98.46%

Plants that contains it

• Solanum dulcamara

Cross-Links

• PubChem: 45359542
• LOTUS: LTS0267023
• wikiData: Q104946421