[(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

Details

• Internal ID: 4f278d33-655b-4af8-bbd5-86ef00a00d1e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(1S,2S,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• SMILES (Canonical): CC(=O)OCC12C(C(CC(C13C(C(C(=O)C2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C=CC5=CC=CC=C5
• SMILES (Isomeric): CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H](C(=O)[C@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)/C=C\C5=CC=CC=C5
• InChI: InChI=1S/C37H40O13/c1-21(38)45-20-36-30(48-27(41)18-17-24-13-9-7-10-14-24)26(46-22(2)39)19-35(6,44)37(36)31(47-23(3)40)28(34(4,5)50-37)29(42)32(36)49-33(43)25-15-11-8-12-16-25/h7-18,26,28,30-32,44H,19-20H2,1-6H3/b18-17-/t26-,28+,30-,31+,32+,35-,36-,37-/m0/s1
• InChI Key: YHGLHXPODFITQU-LGPKNWIKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₀O₁₃
• Molecular Weight: 692.70 g/mol
• Exact Mass: 692.24689133 g/mol
• Topological Polar Surface Area (TPSA): 178.00 Ų
• XlogP: 3.20

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.88%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.97%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.62%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.55%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.40%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.68%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	90.36%	91.49%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	87.96%	91.65%
CHEMBL2996	Q05655	Protein kinase C delta	87.89%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.87%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.86%	95.50%
CHEMBL4208	P20618	Proteasome component C5	86.98%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.50%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.04%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.92%	91.07%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.80%	94.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.42%	93.99%
CHEMBL5028	O14672	ADAM10	82.45%	97.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.14%	83.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.43%	94.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.32%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.46%	93.00%

Plants that contains it

• Tripterygium wilfordii

Cross-Links

• PubChem: 163193925
• LOTUS: LTS0194098
• wikiData: Q105348392