2-[2-(5',8-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 9afaf863-50f7-469f-b094-c9998d37a64a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-(5',8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7(C(C9(O8)CCC(CO9)(C)O)C)O)C)C)CO)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8C7(C(C9(O8)CCC(CO9)(C)O)C)O)C)C)CO)O)O)O)O
• InChI: InChI=1S/C45H72O18/c1-19-29(47)32(50)34(52)38(57-19)61-36-31(49)27(17-46)60-40(37(36)62-39-35(53)33(51)30(48)20(2)58-39)59-23-9-11-42(5)22(15-23)7-8-24-25(42)10-12-43(6)26(24)16-28-45(43,55)21(3)44(63-28)14-13-41(4,54)18-56-44/h7,19-21,23-40,46-55H,8-18H2,1-6H3
• InChI Key: YKBUCKAOBGDVKZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₈
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.47186544 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: -0.60

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	98.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.49%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.71%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	95.23%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.16%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.31%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.15%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.16%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.28%	95.89%
CHEMBL2581	P07339	Cathepsin D	88.75%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.85%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.55%	86.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.83%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.24%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.12%	91.03%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.81%	95.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.24%	97.53%
CHEMBL1914	P06276	Butyrylcholinesterase	81.91%	95.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.61%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.60%	91.24%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.09%	91.07%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.07%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.74%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	80.30%	91.49%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.19%	93.04%

Plants that contains it

• Dioscorea bulbifera

Cross-Links

• PubChem: 75080484
• LOTUS: LTS0109645
• wikiData: Q105349588