6-[2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3H-oxepin-4-yl]-3-(furan-3-yl)-4-(2-hydroxy-3-methylpentanoyl)oxy-7-methylidene-2,3,3a,4,5,6-hexahydro-1aH-indeno[1,7a-b]oxirene-5-carboxylic acid

Details

• Internal ID: 768c320b-1fc6-47b4-9d3e-39bf695fa26f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: 6-[2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3H-oxepin-4-yl]-3-(furan-3-yl)-4-(2-hydroxy-3-methylpentanoyl)oxy-7-methylidene-2,3,3a,4,5,6-hexahydro-1aH-indeno[1,7a-b]oxirene-5-carboxylic acid
• SMILES (Canonical): CCC(C)C(C(=O)OC1C(C(C(=C)C23C1C(CC2O3)C4=COC=C4)C5(C=CC(=O)OC(C5CC(=O)OC)(C)COC(=O)C)C)C(=O)O)O
• SMILES (Isomeric): CCC(C)C(C(=O)OC1C(C(C(=C)C23C1C(CC2O3)C4=COC=C4)C5(C=CC(=O)OC(C5CC(=O)OC)(C)COC(=O)C)C)C(=O)O)O
• InChI: InChI=1S/C35H44O13/c1-8-17(2)29(39)32(42)46-30-26(31(40)41)27(18(3)35-23(47-35)13-21(28(30)35)20-10-12-44-15-20)33(5)11-9-24(37)48-34(6,16-45-19(4)36)22(33)14-25(38)43-7/h9-12,15,17,21-23,26-30,39H,3,8,13-14,16H2,1-2,4-7H3,(H,40,41)
• InChI Key: JBKIXJNWNLHVSZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₄O₁₃
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.27819145 g/mol
• Topological Polar Surface Area (TPSA): 188.00 Ų
• XlogP: 2.60

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.06%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.68%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.16%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	93.65%	91.19%
CHEMBL2581	P07339	Cathepsin D	91.31%	98.95%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.98%	95.71%
CHEMBL221	P23219	Cyclooxygenase-1	87.94%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.71%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.36%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.36%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.15%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.77%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.79%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.09%	92.62%
CHEMBL5028	O14672	ADAM10	83.02%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.00%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.89%	99.17%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	82.34%	80.00%
CHEMBL3401	O75469	Pregnane X receptor	82.28%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.57%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.37%	94.00%

Plants that contains it

• Aphanamixis polystachya

Cross-Links

• PubChem: 162887558
• LOTUS: LTS0213670
• wikiData: Q105124400