[(1R,2S,4R,6S,7S,8R,9R,10R,11S,12R)-10-(acetyloxymethyl)-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate

Details

• Internal ID: 5792941b-8afd-496f-a2e0-55a55308d036
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(1R,2S,4R,6S,7S,8R,9R,10R,11S,12R)-10-(acetyloxymethyl)-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-3,13-dioxo-7-tricyclo[10.3.0.04,8]pentadecanyl] benzoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C2C(C(CC2(C(=O)C(C3CC(C(=O)C3(C(C1(COC(=O)C)O)O)O)(C)C)(C)O)O)C)OC(=O)C4=CC=CC=C4
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@@H]1[C@H]2[C@H]([C@H](C[C@@]2(C(=O)[C@@]([C@H]3CC(C(=O)[C@@]3([C@H]([C@@]1(COC(=O)C)O)O)O)(C)C)(C)O)O)C)OC(=O)C4=CC=CC=C4
• InChI: InChI=1S/C34H44O13/c1-8-17(2)25(36)47-24-22-23(46-26(37)20-12-10-9-11-13-20)18(3)14-32(22,42)28(39)31(7,41)21-15-30(5,6)27(38)34(21,44)29(40)33(24,43)16-45-19(4)35/h8-13,18,21-24,29,40-44H,14-16H2,1-7H3/b17-8-/t18-,21+,22+,23-,24+,29-,31-,32+,33-,34-/m0/s1
• InChI Key: APZGCFXAJAQEIM-JHOHLLFJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₄O₁₃
• Molecular Weight: 660.70 g/mol
• Exact Mass: 660.27819145 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 1.30

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.02%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.87%	86.33%
CHEMBL2581	P07339	Cathepsin D	97.43%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.67%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	95.77%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.33%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.86%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.35%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.31%	91.07%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.76%	89.34%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.51%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.19%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	86.62%	91.19%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.43%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	85.94%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.47%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.22%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.65%	94.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.29%	89.00%
CHEMBL5028	O14672	ADAM10	83.25%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.18%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.37%	95.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.16%	95.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.05%	85.14%

Plants that contains it

• Euphorbia paralias

Cross-Links

• PubChem: 17756114
• LOTUS: LTS0172588
• wikiData: Q104916649