(7-Acetyloxy-9,12-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl) benzoate

Details

• Internal ID: 3f6aa81e-e527-4829-8339-6ca50384ca3f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: (7-acetyloxy-9,12-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-6-yl) benzoate
• SMILES (Canonical): CC(=C)C1CCC2(C1CCC3(C2CC(C4C3(C(C(C5C4(CCC(C5=C)O)C)OC(=O)C)OC(=O)C6=CC=CC=C6)C)O)C)C
• SMILES (Isomeric): CC(=C)C1CCC2(C1CCC3(C2CC(C4C3(C(C(C5C4(CCC(C5=C)O)C)OC(=O)C)OC(=O)C6=CC=CC=C6)C)O)C)C
• InChI: InChI=1S/C38H52O6/c1-21(2)25-14-17-35(5)26(25)15-19-37(7)29(35)20-28(41)32-36(6)18-16-27(40)22(3)30(36)31(43-23(4)39)33(38(32,37)8)44-34(42)24-12-10-9-11-13-24/h9-13,25-33,40-41H,1,3,14-20H2,2,4-8H3
• InChI Key: OLEFRONCXJFOJF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₂O₆
• Molecular Weight: 604.80 g/mol
• Exact Mass: 604.37638937 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 7.90

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
CHEMBL221	P23219	Cyclooxygenase-1	97.87%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.43%	82.69%
CHEMBL2581	P07339	Cathepsin D	95.86%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.92%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.10%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.51%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.91%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.51%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	87.66%	91.49%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.87%	95.50%
CHEMBL5028	O14672	ADAM10	86.71%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.66%	94.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.85%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.23%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	85.12%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.60%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.13%	97.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.04%	96.61%
CHEMBL4208	P20618	Proteasome component C5	82.84%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.49%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.45%	100.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.22%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.00%	95.89%
CHEMBL3524	P56524	Histone deacetylase 4	81.84%	92.97%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.40%	92.67%

Plants that contains it

• Eurycorymbus cavaleriei

Cross-Links

• PubChem: 75576510
• LOTUS: LTS0170050
• wikiData: Q105193927