(1R,4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol

Details

• Internal ID: 7746d00a-ecc9-4c02-b5c7-39137f9801c1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins
• IUPAC Name: (1R,4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
• SMILES (Canonical): CC(CC=CC(=C)C)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)O)OC4OC)C)C
• SMILES (Isomeric): C[C@H](C/C=C/C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O)O[C@H]4OC)C)C
• InChI: InChI=1S/C31H48O3/c1-20(2)10-9-11-21(3)22-14-16-29(7)23-15-17-31-24(12-13-25(32)27(31,4)5)30(23,26(33-8)34-31)19-18-28(22,29)6/h9-10,15,17,21-26,32H,1,11-14,16,18-19H2,2-8H3/b10-9+/t21-,22-,23+,24+,25+,26-,28-,29+,30+,31-/m1/s1
• InChI Key: WCMMZXFPTXDTOT-XJXHCWQRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₃
• Molecular Weight: 468.70 g/mol
• Exact Mass: 468.36034539 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 7.90

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	98.95%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.52%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.57%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.03%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	91.88%	91.49%
CHEMBL2581	P07339	Cathepsin D	89.55%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.28%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.98%	86.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.60%	97.28%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	87.08%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.06%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.87%	92.62%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.52%	97.31%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.96%	92.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.95%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.38%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.09%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.02%	91.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.93%	91.24%
CHEMBL2996	Q05655	Protein kinase C delta	82.06%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.87%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.84%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.37%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.83%	92.94%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.17%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.00%	95.56%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 11363365
• LOTUS: LTS0233969
• wikiData: Q105301887