[(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-3,4,6,12,13-pentaacetyloxy-4,8,11,11-tetramethyl-14-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-15-yl] benzoate

Details

• Internal ID: dbf57ff6-4f25-48ce-a97a-a97ebbfaf559
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(1R,2R,3R,4R,6R,8S,9E,12S,13S,14R,15S)-3,4,6,12,13-pentaacetyloxy-4,8,11,11-tetramethyl-14-(2-methylpropanoyloxy)-7,18-dioxo-19-oxatricyclo[13.4.0.02,6]nonadec-9-en-15-yl] benzoate
• SMILES (Canonical): CC1C=CC(C(C(C(C2(CCC(=O)OC2C3C(C(CC3(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C
• SMILES (Isomeric): C[C@H]1/C=C/C([C@@H]([C@@H]([C@H]([C@@]2(CCC(=O)O[C@@H]2[C@H]3[C@H]([C@](C[C@@]3(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C
• InChI: InChI=1S/C43H54O17/c1-22(2)38(51)57-37-32(53-24(4)44)36(55-26(6)46)40(9,10)19-17-23(3)33(50)43(59-28(8)48)21-41(11,58-27(7)47)34(54-25(5)45)31(43)35-42(37,20-18-30(49)56-35)60-39(52)29-15-13-12-14-16-29/h12-17,19,22-23,31-32,34-37H,18,20-21H2,1-11H3/b19-17+/t23-,31+,32-,34+,35+,36+,37+,41+,42-,43+/m0/s1
• InChI Key: PPQIAMYTDKJYQS-KCFFSNSOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₄O₁₇
• Molecular Weight: 842.90 g/mol
• Exact Mass: 842.33610025 g/mol
• Topological Polar Surface Area (TPSA): 228.00 Ų
• XlogP: 4.90

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.94%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.59%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.47%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.76%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.08%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	89.72%	91.19%
CHEMBL5028	O14672	ADAM10	88.95%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.98%	99.23%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.83%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	86.75%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.60%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.01%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.63%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.16%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.75%	95.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.60%	98.75%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	80.44%	91.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.31%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.20%	89.00%

Plants that contains it

• Euphorbia terracina

Cross-Links

• PubChem: 10843212
• LOTUS: LTS0080939
• wikiData: Q105212999