[(3R,5S,8R,9R,10R,12R,13R,14R,17R)-3,17-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate

Details

• Internal ID: e572ab6c-92cb-43f6-9c02-ffd3c339f3c5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3R,5S,8R,9R,10R,12R,13R,14R,17R)-3,17-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
• SMILES (Canonical): CC(=O)OC1CC2C3(CCC(C(C3CCC2(C4(C1C(CC4)(C5(CCC(O5)C(C)(C)O)C)O)C)C)(C)C)O)C
• SMILES (Isomeric): CC(=O)O[C@@H]1C[C@@H]2[C@]3(CC[C@H](C([C@H]3CC[C@]2([C@]4([C@H]1[C@](CC4)([C@@]5(CC[C@@H](O5)C(C)(C)O)C)O)C)C)(C)C)O)C
• InChI: InChI=1S/C32H54O6/c1-19(33)37-20-18-22-28(6)13-11-23(34)26(2,3)21(28)10-14-29(22,7)30(8)16-17-32(36,25(20)30)31(9)15-12-24(38-31)27(4,5)35/h20-25,34-36H,10-18H2,1-9H3/t20-,21-,22-,23-,24-,25+,28+,29-,30-,31+,32-/m1/s1
• InChI Key: VFLCKJPVDPYIKP-NHIJABKCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₆
• Molecular Weight: 534.80 g/mol
• Exact Mass: 534.39203944 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 5.20

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.40%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.58%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.49%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.03%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.59%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	92.43%	95.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.05%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	89.59%	91.19%
CHEMBL259	P32245	Melanocortin receptor 4	88.07%	95.38%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.91%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.49%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.42%	97.28%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.91%	100.00%
CHEMBL204	P00734	Thrombin	85.40%	96.01%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.45%	82.50%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.15%	85.30%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.04%	96.61%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.89%	99.23%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.67%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.60%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.32%	93.04%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.24%	94.23%
CHEMBL5028	O14672	ADAM10	81.76%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.50%	91.07%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.43%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.22%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.80%	96.77%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.43%	95.58%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.41%	94.97%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.21%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.16%	89.00%

Plants that contains it

• Betula maximowicziana

Cross-Links

• PubChem: 162897551
• LOTUS: LTS0053253
• wikiData: Q105285357