3-(6,9a,9b-Trimethyl-7-prop-1-en-2-yl-1,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl)propanoic acid

Details

• Internal ID: bcdafc41-9ad0-4192-aa1e-2ab0799eb7cb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-(6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl)propanoic acid
• SMILES (Canonical): CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CCC3C2(CC=C3)C)C
• SMILES (Isomeric): CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CCC3C2(CC=C3)C)C
• InChI: InChI=1S/C22H34O2/c1-15(2)17-10-14-22(5)18(20(17,3)13-11-19(23)24)9-8-16-7-6-12-21(16,22)4/h6-7,16-18H,1,8-14H2,2-5H3,(H,23,24)
• InChI Key: JHGHHJNAAWXVMF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₂
• Molecular Weight: 330.50 g/mol
• Exact Mass: 330.255880323 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.50

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
CHEMBL4040	P28482	MAP kinase ERK2	96.87%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.23%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.58%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.38%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.57%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.74%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.85%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.52%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	80.07%	91.19%

Plants that contains it

• Commiphora kua

Cross-Links

• PubChem: 163037637
• LOTUS: LTS0043751
• wikiData: Q105127952