Capsicoside B1

Details

• Internal ID: 359f501c-34d6-46df-abb8-90c4c819ab8e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-35-33(47)31(45)34(27(15-41)51-35)52-36-32(46)30(44)29(43)26(14-40)50-36/h17-36,40-47H,5-16H2,1-4H3
• InChI Key: BOFSXGGSAUTBNA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₄O₁₄
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.42960671 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: 1.80

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	98.34%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.99%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.98%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.71%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	93.45%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.70%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.20%	95.50%
CHEMBL233	P35372	Mu opioid receptor	92.09%	97.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.23%	96.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.65%	92.86%
CHEMBL226	P30542	Adenosine A1 receptor	89.75%	95.93%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	88.82%	97.86%
CHEMBL204	P00734	Thrombin	88.00%	96.01%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.96%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	87.75%	92.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.13%	89.05%
CHEMBL259	P32245	Melanocortin receptor 4	87.07%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.03%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.70%	95.58%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.35%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.29%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.36%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.31%	94.45%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.74%	97.28%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.21%	97.31%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.06%	86.92%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	82.08%	96.67%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.95%	96.77%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.95%	95.83%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	80.91%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.65%	97.29%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.26%	100.00%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.22%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.04%	92.94%

Plants that contains it

• Agave utahensis
• Allium stipitatum
• Capsicum annuum

Cross-Links

• PubChem: 73800784
• LOTUS: LTS0107617
• wikiData: Q104939212