[(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)-1,6,9-trihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate

Details

• Internal ID: 53da7596-e860-407c-95b5-796e10956081
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)-1,6,9-trihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
• SMILES (Canonical): CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CCC(C5(C)C)O)C)O)C)C)COC(=O)C)O
• SMILES (Isomeric): CC(C)[C@@H]1C[C@H]([C@@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)COC(=O)C)O
• InChI: InChI=1S/C32H52O5/c1-18(2)21-15-23(35)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-37-19(3)33)22(34)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-27,34-36H,10-17H2,1-8H3/t21-,22-,23+,24-,25-,26-,27-,29+,30-,31+,32+/m0/s1
• InChI Key: QIFUZQYPSMCPOR-HOFCIQSDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₅
• Molecular Weight: 516.80 g/mol
• Exact Mass: 516.38147475 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 5.50

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	98.50%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.63%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.24%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.50%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.73%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.43%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.05%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.74%	82.69%
CHEMBL2996	Q05655	Protein kinase C delta	88.07%	97.79%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.13%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.66%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.36%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.42%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.35%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.79%	95.56%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	83.37%	91.65%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	82.97%	92.95%
CHEMBL1937	Q92769	Histone deacetylase 2	82.27%	94.75%
CHEMBL5028	O14672	ADAM10	81.95%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.06%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.01%	94.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.30%	94.62%

Plants that contains it

• Rubia yunnanensis

Cross-Links

• PubChem: 162947166
• LOTUS: LTS0115819
• wikiData: Q105221354