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

Details

• Internal ID: dcdcd03d-81a6-4b51-9d59-0bf4e35f0349
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3R,5S,10S,13R,14S,17S)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC(C)C(C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C
• SMILES (Isomeric): C[C@H](CC[C@@H](C)C(C)C)[C@@H]1CC[C@]2([C@@]1(CCC3=C2CC[C@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C
• InChI: InChI=1S/C33H56O2/c1-21(2)22(3)11-12-23(4)25-15-19-33(10)27-13-14-28-30(6,7)29(35-24(5)34)17-18-31(28,8)26(27)16-20-32(25,33)9/h21-23,25,28-29H,11-20H2,1-10H3/t22-,23-,25+,28-,29-,31-,32-,33-/m1/s1
• InChI Key: SWYDFFCKOFIWAM-RCEPISNKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₆O₂
• Molecular Weight: 484.80 g/mol
• Exact Mass: 484.42803102 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 10.20

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	98.39%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.48%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.43%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.43%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.11%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.98%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.28%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.01%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.20%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.16%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.89%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.73%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.56%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.01%	92.62%
CHEMBL5028	O14672	ADAM10	80.95%	97.50%

Plants that contains it

• Euphorbia antiquorum

Cross-Links

• PubChem: 163035359
• LOTUS: LTS0075358
• wikiData: Q105262965