2-[[3-(7a-Hydroxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl)-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-6-[3-[[7-(2-carboxy-3-hydroxyprop-1-enyl)-1-oxo-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]oxy]-2-(hydroxymethyl)-3-oxoprop-1-enyl]-2-hydroxy-5-propan-2-ylcyclohexane-1-carboxylic acid

Details

• Internal ID: 28ba58f5-8e89-4ddb-a3bd-a25a337e7d13
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: 2-[[3-(7a-hydroxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl)-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-6-[3-[[7-(2-carboxy-3-hydroxyprop-1-enyl)-1-oxo-6-propan-2-yl-3,4,5,6,7,7a-hexahydro-2-benzofuran-3a-yl]oxy]-2-(hydroxymethyl)-3-oxoprop-1-enyl]-2-hydroxy-5-propan-2-ylcyclohexane-1-carboxylic acid
• SMILES (Canonical): CC(C)C1CCC2(COC(=O)C2C1C=C(CO)C(=O)OCC3(CCC(C(C3C(=O)O)C=C(CO)C(=O)OC45CCC(C(C4C(=O)OC5)C=C(CO)C(=O)O)C(C)C)C(C)C)O)O
• SMILES (Isomeric): CC(C)C1CCC2(COC(=O)C2C1C=C(CO)C(=O)OCC3(CCC(C(C3C(=O)O)C=C(CO)C(=O)OC45CCC(C(C4C(=O)OC5)C=C(CO)C(=O)O)C(C)C)C(C)C)O)O
• InChI: InChI=1S/C45H64O17/c1-22(2)28-7-10-43(57,19-59-39(53)26(17-47)14-32-29(23(3)4)8-11-44(58)20-60-41(55)35(32)44)34(38(51)52)31(28)15-27(18-48)40(54)62-45-12-9-30(24(5)6)33(13-25(16-46)37(49)50)36(45)42(56)61-21-45/h13-15,22-24,28-36,46-48,57-58H,7-12,16-21H2,1-6H3,(H,49,50)(H,51,52)
• InChI Key: VUDGRKLUMAAASW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₆₄O₁₇
• Molecular Weight: 877.00 g/mol
• Exact Mass: 876.41435057 g/mol
• Topological Polar Surface Area (TPSA): 281.00 Ų
• XlogP: 2.30

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
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	98.28%	96.38%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.81%	96.47%
CHEMBL2581	P07339	Cathepsin D	94.50%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.10%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.13%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.43%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.50%	95.56%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.78%	97.47%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.75%	90.08%
CHEMBL1937	Q92769	Histone deacetylase 2	87.90%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.35%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.16%	96.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.60%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	84.44%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	84.13%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.76%	89.00%
CHEMBL1871	P10275	Androgen Receptor	83.70%	96.43%
CHEMBL5028	O14672	ADAM10	83.69%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.37%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	82.98%	97.79%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.03%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.84%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.24%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162923262
• LOTUS: LTS0134102
• wikiData: Q104199791