3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic acid

Details

• Internal ID: 40f0f1c7-800f-4ff5-af05-9d4e3bda5159
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: 3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic acid
• SMILES (Canonical): CC1(CCCC2(C1CCC(=C)C2C=CC(=O)O)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CCC(=C)C2C=CC(=O)O)C)C
• InChI: InChI=1S/C17H26O2/c1-12-6-8-14-16(2,3)10-5-11-17(14,4)13(12)7-9-15(18)19/h7,9,13-14H,1,5-6,8,10-11H2,2-4H3,(H,18,19)
• InChI Key: GZRHZZSARAUGHK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.193280068 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.80

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	93.94%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.42%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.92%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.70%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.48%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.10%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.63%	90.17%
CHEMBL5255	O00206	Toll-like receptor 4	80.76%	92.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.44%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.01%	96.09%

Plants that contains it

• Hedychium coronarium
• Zingiber ottensii

Cross-Links

• PubChem: 73172753
• LOTUS: LTS0172686
• wikiData: Q105024546