1-(1-Carboxypropan-2-yl)-5-[(3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]-7-hydroxy-1,7a-dimethyl-2,6,7,7a-tetrahydro-1H-indene-4-carboxylic acid

Details

• Internal ID: bb229d14-b9d2-4022-a383-1d4812cb091b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids
• IUPAC Name: (1S,7R,7aS)-1-[(2R)-1-carboxypropan-2-yl]-5-[[(1S,4S)-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid
• SMILES (Canonical): CC(CC(=O)O)C1(CC=C2C1(C(CC(=C2C(=O)O)CC34CCC(O3)C(C4)(C)C)O)C)C
• SMILES (Isomeric): C[C@H](CC(=O)O)[C@@]1(CC=C2[C@]1([C@@H](CC(=C2C(=O)O)C[C@]34CC[C@H](O3)C(C4)(C)C)O)C)C
• InChI: InChI=1S/C25H36O6/c1-14(10-19(27)28)23(4)8-6-16-20(21(29)30)15(11-17(26)24(16,23)5)12-25-9-7-18(31-25)22(2,3)13-25/h6,14,17-18,26H,7-13H2,1-5H3,(H,27,28)(H,29,30)/t14-,17-,18+,23+,24+,25+/m1/s1
• InChI Key: JVZMODMXLQSGPI-MKBZWPJDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₆
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.25118886 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.10

Synonyms

• CHEBI:5461
• DTXSID501003206
• Q27106773
• (1S,7R,7As)-1-[(2R)-1-carboxypropan-2-yl]-5-[[(1S,4S)-3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid
• 1-(1-Carboxypropan-2-yl)-5-[(3,3-dimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]-7-hydroxy-1,7a-dimethyl-2,6,7,7a-tetrahydro-1H-indene-4-carboxylic acid

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.63%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.28%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.99%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	88.96%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.69%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.97%	93.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.78%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.56%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.81%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.74%	94.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.12%	97.25%
CHEMBL5028	O14672	ADAM10	80.08%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.00%	89.00%

Plants that contains it

• Phaseolus vulgaris

Cross-Links

• PubChem: 441798
• LOTUS: LTS0101984
• wikiData: Q27106773