(4aR,5S,6R,8aR)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

Details

• Internal ID: ed7fdb54-30ae-4c77-976e-e02ebd2b77af
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: (4aR,5S,6R,8aR)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
• SMILES (Canonical): CC1CCC2(C(C1(C)CC(=O)O)CCC=C2C(=O)O)C
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC(=O)O)CCC=C2C(=O)O)C
• InChI: InChI=1S/C16H24O4/c1-10-7-8-15(2)11(14(19)20)5-4-6-12(15)16(10,3)9-13(17)18/h5,10,12H,4,6-9H2,1-3H3,(H,17,18)(H,19,20)/t10-,12+,15+,16+/m1/s1
• InChI Key: HAIVIKUHMDNVLL-LPGAHRBXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.11%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.25%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.82%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.94%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.52%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.77%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.71%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.24%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.71%	91.19%

Plants that contains it

• Detarium microcarpum

Cross-Links

• PubChem: 51693746
• LOTUS: LTS0055839
• wikiData: Q105024900