Karavilagenin A

Details

• Internal ID: 174a7d73-d711-415c-b348-377d4222e689
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES (Canonical): CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)O)OC)C)C)C
• SMILES (Isomeric): C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)OC)C)C)C
• InChI: InChI=1S/C32H54O3/c1-21(12-11-16-28(2,3)35-10)22-15-17-32(8)27-25(34-9)20-24-23(13-14-26(33)29(24,4)5)30(27,6)18-19-31(22,32)7/h11,16,20-23,25-27,33H,12-15,17-19H2,1-10H3/b16-11+/t21-,22-,23-,25+,26+,27-,30+,31-,32+/m1/s1
• InChI Key: OJXKMMLNVLFMJM-QTACYZFBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₃
• Molecular Weight: 486.80 g/mol
• Exact Mass: 486.40729558 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 7.30

Synonyms

• 912329-03-4
• (3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• CHEMBL469190
• AKOS040763047
• FS-9150
• (3,7,9,10,23E)-7,25-Dimethoxy-9-methyl-19-norlanosta-5,23-dien-3-ol; (23E)-7,25-Dimethoxycucurbita-5,23-dien-3-ol

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	98.71%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.04%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.88%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.82%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.78%	95.89%
CHEMBL2581	P07339	Cathepsin D	91.58%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.21%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.43%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.21%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.65%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.88%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	85.00%	94.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.69%	91.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.88%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.66%	93.00%
CHEMBL5028	O14672	ADAM10	82.09%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.03%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.87%	100.00%
CHEMBL1871	P10275	Androgen Receptor	81.71%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.18%	96.61%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.13%	97.28%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 16079963
• LOTUS: LTS0225710
• wikiData: Q105193362