[(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate

Details

• Internal ID: eb88352e-7f4d-4280-8182-9f4077eb5c63
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(1S,2S,4S,5R,6R,7S,9R,12R)-4,12-diacetyloxy-5-(2-acetyloxyacetyl)oxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (E)-3-phenylprop-2-enoate
• SMILES (Canonical): CC(=O)OCC(=O)OC1C(CC(C23C1(C(CC(C2OC(=O)C)C(O3)(C)C)OC(=O)C=CC4=CC=CC=C4)C)(C)O)OC(=O)C
• SMILES (Isomeric): CC(=O)OCC(=O)O[C@H]1[C@H](C[C@]([C@]23[C@@]1([C@H](C[C@H]([C@H]2OC(=O)C)C(O3)(C)C)OC(=O)/C=C/C4=CC=CC=C4)C)(C)O)OC(=O)C
• InChI: InChI=1S/C32H40O12/c1-18(33)39-17-26(37)43-28-23(40-19(2)34)16-30(6,38)32-27(41-20(3)35)22(29(4,5)44-32)15-24(31(28,32)7)42-25(36)14-13-21-11-9-8-10-12-21/h8-14,22-24,27-28,38H,15-17H2,1-7H3/b14-13+/t22-,23+,24+,27-,28+,30+,31-,32+/m1/s1
• InChI Key: LBTXJSJJVPLKCA-FPXNBKRGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₀O₁₂
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.25197671 g/mol
• Topological Polar Surface Area (TPSA): 161.00 Ų
• XlogP: 2.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.15%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.79%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.19%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.98%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.73%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.72%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.98%	85.14%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.28%	94.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.62%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.33%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.34%	89.00%
CHEMBL5028	O14672	ADAM10	84.99%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.88%	93.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.70%	97.79%

Plants that contains it

• Lydenburgia cassinoides

Cross-Links

• PubChem: 163193494
• LOTUS: LTS0134164
• wikiData: Q105149650