[2,9,10,13-Tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1-(2-phenoxyacetyl)oxy-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] 2-methylpropanoate

Details

• Internal ID: 8fe46010-76c8-4c40-a116-48008a13412c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids
• IUPAC Name: [2,9,10,13-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1-(2-phenoxyacetyl)oxy-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] 2-methylpropanoate
• SMILES (Canonical): CC1C=CC(C(C(C(C(=C)C(C2C(C(CC2(C1=O)O)(C)OC(=O)C)OC(=O)COC3=CC=CC=C3)OC(=O)C)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C
• SMILES (Isomeric): CC1C=CC(C(C(C(C(=C)C(C2C(C(CC2(C1=O)O)(C)OC(=O)C)OC(=O)COC3=CC=CC=C3)OC(=O)C)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C
• InChI: InChI=1S/C40H52O15/c1-21(2)37(47)54-32-23(4)31(50-24(5)41)30-35(53-29(45)19-49-28-15-13-12-14-16-28)39(11,55-27(8)44)20-40(30,48)34(46)22(3)17-18-38(9,10)36(52-26(7)43)33(32)51-25(6)42/h12-18,21-22,30-33,35-36,48H,4,19-20H2,1-3,5-11H3
• InChI Key: QQKFDAORSCNGEH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₂O₁₅
• Molecular Weight: 772.80 g/mol
• Exact Mass: 772.33062095 g/mol
• Topological Polar Surface Area (TPSA): 204.00 Ų
• XlogP: 4.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.57%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.85%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.99%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.13%	94.62%
CHEMBL2581	P07339	Cathepsin D	93.06%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.52%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	91.32%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.63%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.51%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.92%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.42%	94.45%
CHEMBL4208	P20618	Proteasome component C5	85.53%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.49%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.12%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.49%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.12%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.33%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.02%	91.19%
CHEMBL5028	O14672	ADAM10	81.00%	97.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.95%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.57%	89.00%

Plants that contains it

• Euphorbia dendroides

Cross-Links

• PubChem: 163017272
• LOTUS: LTS0070799
• wikiData: Q105225888