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

Details

• Internal ID: 123932fa-6a01-4af3-abb2-fcc21a6b80ee
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC(=CCCC(=C)C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C
• SMILES (Isomeric): CC(=CCCC(=C)C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C
• InChI: InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-31(8)25(24)13-14-27-30(7)18-17-28(34-23(4)33)29(5,6)26(30)16-20-32(27,31)9/h11,24-28H,3,10,12-20H2,1-2,4-9H3
• InChI Key: CRWQCIAHDTXLKB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₂
• Molecular Weight: 468.80 g/mol
• Exact Mass: 468.396730897 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 10.50

Synonyms

• 52914-31-5
• Dammaradienylacetate
• AKOS032948737
• [(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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	95.47%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.49%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.01%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.41%	82.69%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.45%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.38%	91.24%
CHEMBL233	P35372	Mu opioid receptor	85.24%	97.93%
CHEMBL1937	Q92769	Histone deacetylase 2	85.05%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.97%	95.89%
CHEMBL4302	P08183	P-glycoprotein 1	84.67%	92.98%
CHEMBL240	Q12809	HERG	84.14%	89.76%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.91%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.06%	92.62%
CHEMBL2581	P07339	Cathepsin D	82.50%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.39%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.07%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	81.76%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.67%	93.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.53%	91.07%
CHEMBL5028	O14672	ADAM10	81.04%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.79%	94.33%

Plants that contains it

• Acritopappus prunifolius
• Agrianthus pungens
• Arrowsmithia corymbosa
• Athrixia elata
• Duhaldea cappa
• Eupatorium cannabinum
• Galatella linosyris
• Inula helenium
• Ixeris chinensis
• Jacobaea erucifolia subsp. erucifolia
• Lasiolaena morii
• Microglossa pyrifolia
• Oedera genistifolia
• Olearia paniculata
• Oxylobus oaxacanus
• Psiadia ceylanica
• Relhania acerosa
• Santolina oblongifolia
• Santolina rosmarinifolia

Cross-Links

• PubChem: 14137679
• LOTUS: LTS0207162
• wikiData: Q104968977