16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one

Details

• Internal ID: ef4350ba-9a6d-4e71-a5f7-041312133419
• 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-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C39H62O13/c1-17-6-11-39(47-16-17)18(2)28-26(52-39)14-23-21-13-25(41)24-12-20(7-9-37(24,4)22(21)8-10-38(23,28)5)49-36-34(32(45)30(43)27(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h17-24,26-36,40,42-46H,6-16H2,1-5H3
• InChI Key: FYRWUOIGVXELML-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₂O₁₃
• Molecular Weight: 738.90 g/mol
• Exact Mass: 738.41904203 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 2.20

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	98.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.72%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.93%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.13%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.92%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.94%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.69%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.87%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	88.75%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.61%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.45%	93.04%
CHEMBL237	P41145	Kappa opioid receptor	87.19%	98.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.00%	95.50%
CHEMBL2581	P07339	Cathepsin D	86.95%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.22%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.05%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	85.51%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.50%	96.77%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.42%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.65%	96.21%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.38%	92.32%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.33%	92.62%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.85%	95.58%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.26%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.45%	95.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.22%	97.50%

Plants that contains it

• Solanum incanum

Cross-Links

• PubChem: 162966434
• LOTUS: LTS0204350
• wikiData: Q105004673