[(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6,9-triacetyloxy-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: ce283ef3-c272-4322-a2d6-f13bb81aeb22
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6,9-triacetyloxy-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)OC(=O)C)C)OC(=O)C)C)C)COC(=O)C)OC(=O)C
• 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)OC(=O)C)C)OC(=O)C)C)C)COC(=O)C)OC(=O)C
• InChI: InChI=1S/C38H58O8/c1-21(2)27-18-29(45-24(5)41)33-37(11)15-12-26-32(36(37,10)16-17-38(27,33)20-43-22(3)39)28(44-23(4)40)19-30-34(7,8)31(46-25(6)42)13-14-35(26,30)9/h12,21,27-33H,13-20H2,1-11H3/t27-,28-,29+,30-,31-,32-,33+,35+,36-,37+,38+/m0/s1
• InChI Key: UHCYBXRFSQMBQD-YUUUWBKSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₈O₈
• Molecular Weight: 642.90 g/mol
• Exact Mass: 642.41316880 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 7.20

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	98.66%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.87%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.37%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.42%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	89.69%	97.79%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	89.01%	91.65%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.50%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	87.17%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.16%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.33%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.16%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.05%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.89%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.88%	94.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.38%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.04%	91.19%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.71%	89.05%
CHEMBL5028	O14672	ADAM10	83.63%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.91%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.82%	94.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.80%	94.08%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	81.31%	92.95%

Plants that contains it

• Rubia yunnanensis

Cross-Links

• PubChem: 21629624
• LOTUS: LTS0034716
• wikiData: Q105272703