[(1S,2R,3S,4R,5S,6S,11S,12S,13R,14R,16R)-3,4,13,16-tetraacetyloxy-5,15,15-trimethyl-7-oxo-6-[(3S)-5-oxooxolan-3-yl]-12-pentacyclo[9.7.1.01,14.02,11.05,9]nonadeca-8,17-dienyl] 2-methylpropanoate

Details

• Internal ID: e0d743d1-d7fd-4630-8ad1-703d7f35c7d1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [(1S,2R,3S,4R,5S,6S,11S,12S,13R,14R,16R)-3,4,13,16-tetraacetyloxy-5,15,15-trimethyl-7-oxo-6-[(3S)-5-oxooxolan-3-yl]-12-pentacyclo[9.7.1.01,14.02,11.05,9]nonadeca-8,17-dienyl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1C(C2C(C(C=CC23CC14C3C(C(C5(C(C(=O)C=C5C4)C6CC(=O)OC6)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C)OC(=O)C
• SMILES (Isomeric): CC(C)C(=O)O[C@@H]1[C@@H]([C@@H]2[C@]3(C[C@]14[C@@H]3[C@@H]([C@@H]([C@]5([C@@H](C(=O)C=C5C4)[C@@H]6CC(=O)OC6)C)OC(=O)C)OC(=O)C)C=C[C@H](C2(C)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C38H48O13/c1-17(2)34(45)51-33-28(48-19(4)40)30-35(7,8)25(47-18(3)39)10-11-37(30)16-38(33)14-23-13-24(43)27(22-12-26(44)46-15-22)36(23,9)32(50-21(6)42)29(31(37)38)49-20(5)41/h10-11,13,17,22,25,27-33H,12,14-16H2,1-9H3/t22-,25-,27-,28-,29+,30+,31-,32+,33-,36-,37-,38-/m1/s1
• InChI Key: MTISXCFAIKDIRG-XWEOBSGGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₈O₁₃
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.30949158 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: 3.40

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
CHEMBL2581	P07339	Cathepsin D	97.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.58%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.06%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.58%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.27%	96.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.06%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.35%	89.00%
CHEMBL299	P17252	Protein kinase C alpha	89.67%	98.03%
CHEMBL340	P08684	Cytochrome P450 3A4	87.99%	91.19%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.96%	95.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.35%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.25%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.98%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.92%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.26%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.14%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.94%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.30%	86.33%

Plants that contains it

• Entandrophragma delevoyi

Cross-Links

• PubChem: 162899014
• LOTUS: LTS0210590
• wikiData: Q105171732