[(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate

Details

• Internal ID: a3e36937-66be-48f0-a3c1-6ab894cc61d7
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1S,2S,3aR,5S,5aR,6S,9R,9aR,10R,10aR)-1,3a,5-triacetyloxy-9-hydroxy-9a-(hydroxymethyl)-2,5-dimethyl-4-oxo-6-prop-1-en-2-yl-1,2,3,5a,6,9,10,10a-octahydrobenzo[f]azulen-10-yl] benzoate
• SMILES (Canonical): CC1CC2(C(C1OC(=O)C)C(C3(C(C=CC(C3C(C2=O)(C)OC(=O)C)C(=C)C)O)CO)OC(=O)C4=CC=CC=C4)OC(=O)C
• SMILES (Isomeric): C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H]([C@@]3([C@@H](C=C[C@@H]([C@H]3[C@](C2=O)(C)OC(=O)C)C(=C)C)O)CO)OC(=O)C4=CC=CC=C4)OC(=O)C
• InChI: InChI=1S/C33H40O11/c1-17(2)23-13-14-24(38)32(16-34)27(23)31(7,43-20(5)36)30(40)33(44-21(6)37)15-18(3)26(41-19(4)35)25(33)28(32)42-29(39)22-11-9-8-10-12-22/h8-14,18,23-28,34,38H,1,15-16H2,2-7H3/t18-,23+,24+,25+,26-,27-,28+,31-,32+,33+/m0/s1
• InChI Key: CGIQXOPTOIJKKF-GIGQMYBVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₁₁
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.25706209 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 4.00

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
CHEMBL2581	P07339	Cathepsin D	98.50%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.84%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	96.84%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.54%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.03%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.79%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.48%	91.07%
CHEMBL5028	O14672	ADAM10	85.13%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.98%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.21%	96.95%
CHEMBL4208	P20618	Proteasome component C5	82.20%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.76%	95.89%

Plants that contains it

• Euphorbia polycaulis

Cross-Links

• PubChem: 100931028
• LOTUS: LTS0201749
• wikiData: Q104957737