2-[5-(Carboxymethyl)-2-[2-[2-[6-(2-carboxypropan-2-yl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-5-yl]acetyl]oxy-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid

Details

• Internal ID: 9ac1bfb0-1405-4308-9e14-fcec805daa6e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: 2-[5-(carboxymethyl)-2-[2-[2-[6-(2-carboxypropan-2-yl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-5-yl]acetyl]oxy-1-hydroxyethyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
• SMILES (Canonical): CC1(CCC2C(O1)(CCC(C2(C)CC(=O)OCC(C3(CCC4C(O3)(CCC(C4(C)CC(=O)O)C(C)(C)C(=O)O)C)C)O)C(C)(C)C(=O)O)C)C=C
• SMILES (Isomeric): CC1(CCC2C(O1)(CCC(C2(C)CC(=O)OCC(C3(CCC4C(O3)(CCC(C4(C)CC(=O)O)C(C)(C)C(=O)O)C)C)O)C(C)(C)C(=O)O)C)C=C
• InChI: InChI=1S/C40H64O11/c1-12-35(6)17-13-26-37(8,25(34(4,5)32(47)48)14-18-38(26,9)50-35)22-30(44)49-23-28(41)40(11)20-16-27-36(7,21-29(42)43)24(33(2,3)31(45)46)15-19-39(27,10)51-40/h12,24-28,41H,1,13-23H2,2-11H3,(H,42,43)(H,45,46)(H,47,48)
• InChI Key: UJSMZYAHJLWZEJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₄O₁₁
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.44486285 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 5.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.19%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.35%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.72%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.30%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	89.73%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.87%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.47%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.78%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.06%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.20%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.19%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.12%	92.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.11%	93.04%
CHEMBL5028	O14672	ADAM10	81.43%	97.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.23%	96.61%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.08%	80.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.21%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.17%	96.47%

Plants that contains it

• Excoecaria agallocha

Cross-Links

• PubChem: 85407973
• LOTUS: LTS0082156
• wikiData: Q105274174