5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

Details

• Internal ID: 79d60b95-741e-47fa-ac83-1ee9b33570d3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: 5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• SMILES (Canonical): CC12CCCC(C1CC(C(=C)C2CC(=O)O)O)(C)C(=O)O
• SMILES (Isomeric): CC12CCCC(C1CC(C(=C)C2CC(=O)O)O)(C)C(=O)O
• InChI: InChI=1S/C16H24O5/c1-9-10(7-13(18)19)15(2)5-4-6-16(3,14(20)21)12(15)8-11(9)17/h10-12,17H,1,4-8H2,2-3H3,(H,18,19)(H,20,21)
• InChI Key: ZVBBGMJUCZRFPO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₅
• Molecular Weight: 296.36 g/mol
• Exact Mass: 296.16237386 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 1.50

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
CHEMBL221	P23219	Cyclooxygenase-1	92.86%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.60%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.57%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.40%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.37%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.34%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	82.28%	91.19%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.24%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75224288
• LOTUS: LTS0233564
• wikiData: Q105384204