[7-(2,3-Dimethylbutanoyloxymethyl)-4,5,6-trihydroxy-3,11,14-trimethyl-12-octanoyloxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate

Details

• Internal ID: a555a1eb-6d40-484d-b389-8e8ca623cb7a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids
• IUPAC Name: [7-(2,3-dimethylbutanoyloxymethyl)-4,5,6-trihydroxy-3,11,14-trimethyl-12-octanoyloxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate
• SMILES (Canonical): CCCCCCCC(=O)OC12CC(C34C=C(C(C3(C(C(=CC(C1C2(C)COC(=O)C5=CC=CC=C5)C4=O)COC(=O)C(C)C(C)C)O)O)O)C)C
• SMILES (Isomeric): CCCCCCCC(=O)OC12CC(C34C=C(C(C3(C(C(=CC(C1C2(C)COC(=O)C5=CC=CC=C5)C4=O)COC(=O)C(C)C(C)C)O)O)O)C)C
• InChI: InChI=1S/C41H56O10/c1-8-9-10-11-15-18-31(42)51-40-21-26(5)39-20-25(4)33(43)41(39,48)34(44)29(22-49-36(46)27(6)24(2)3)19-30(35(39)45)32(40)38(40,7)23-50-37(47)28-16-13-12-14-17-28/h12-14,16-17,19-20,24,26-27,30,32-34,43-44,48H,8-11,15,18,21-23H2,1-7H3
• InChI Key: BZHZKTXZUYERIW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₆O₁₀
• Molecular Weight: 708.90 g/mol
• Exact Mass: 708.38734798 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 5.40

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
CHEMBL2996	Q05655	Protein kinase C delta	98.79%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	98.30%	90.17%
CHEMBL2581	P07339	Cathepsin D	98.10%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.79%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	96.39%	98.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.27%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.52%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	95.16%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.66%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.28%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.21%	99.23%
CHEMBL4072	P07858	Cathepsin B	90.31%	93.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.28%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.84%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.32%	94.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.19%	82.69%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.44%	83.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.70%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.54%	94.45%
CHEMBL3045	P05771	Protein kinase C beta	83.44%	97.63%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.21%	85.94%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.00%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.86%	97.14%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.09%	92.08%
CHEMBL5255	O00206	Toll-like receptor 4	81.98%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.45%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.74%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.58%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.52%	93.00%

Plants that contains it

• Euphorbia esula

Cross-Links

• PubChem: 74326922
• LOTUS: LTS0268312
• wikiData: Q104950467