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

Details

• Internal ID: 5ec9158d-d656-4a27-a474-e2d097dae6fe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3R,5S,9S,10R,13S,14R,17S)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CCC(C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC(=O)C)C)C)C(C)C
• SMILES (Isomeric): CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@]1(CC[C@@H]3C2=CC[C@@H]4[C@]3(CC[C@H](C4)OC(=O)C)C)C)C(C)C
• InChI: InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-10,12,20-21,23-25,27-29H,8,11,13-19H2,1-7H3/b10-9+/t21-,23+,24-,25+,27-,28-,29+,30+,31-/m0/s1
• InChI Key: VQLULFBGTFJDEB-HUCHAQDFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₂
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.381080833 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 8.90

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.13%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.70%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.28%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.27%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.98%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.09%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.39%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.80%	93.56%
CHEMBL2581	P07339	Cathepsin D	87.75%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.12%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.85%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.11%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.15%	95.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.76%	96.38%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.52%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.35%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.30%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.23%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	81.10%	91.19%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.09%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.91%	92.62%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.75%	92.86%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.66%	96.95%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.61%	97.53%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.55%	94.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.14%	89.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.14%	85.30%

Plants that contains it

• Cucurbita pepo

Cross-Links

• PubChem: 163020868
• LOTUS: LTS0258538
• wikiData: Q105291360