[(3S,5S,8S,9R,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: a73ca6b3-5dc6-403e-a68e-c2c3041b29fd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,5S,8S,9R,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC(CCC=C(C)C)C1CCC2(C1(CCC3C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C
• SMILES (Isomeric): C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2([C@]1(CC[C@@H]3[C@@H]2CC[C@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C
• InChI: InChI=1S/C32H54O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,22,24-28H,10,12-20H2,1-9H3/t22-,24+,25+,26-,27+,28-,30+,31-,32+/m0/s1
• InChI Key: NHJFCZBYRRYYOB-ZWLDWGMCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₂
• Molecular Weight: 470.80 g/mol
• Exact Mass: 470.412380961 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 10.70

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.23%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.36%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.48%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.71%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.47%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	89.18%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.38%	89.50%
CHEMBL233	P35372	Mu opioid receptor	87.26%	97.93%
CHEMBL221	P23219	Cyclooxygenase-1	85.75%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.63%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.23%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.17%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.95%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.69%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.29%	82.69%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.21%	93.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.65%	95.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.55%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.49%	97.09%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.42%	97.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.34%	93.00%
CHEMBL237	P41145	Kappa opioid receptor	82.21%	98.10%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.00%	94.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.43%	97.50%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.42%	99.18%
CHEMBL236	P41143	Delta opioid receptor	81.28%	99.35%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.11%	82.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.67%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	80.60%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.10%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.07%	96.38%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.05%	93.04%

Plants that contains it

• Marshallia grandiflora

Cross-Links

• PubChem: 163084324
• LOTUS: LTS0076233
• wikiData: Q105179403