2-(8a-Hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid

Details

• Internal ID: 69b32a93-a707-40c3-b936-c7dc6cd699c8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 2-(8a-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)prop-2-enoic acid
• SMILES (Canonical): CC1CCCC2(C1(CC(CC2)C(=C)C(=O)O)O)C
• SMILES (Isomeric): CC1CCCC2(C1(CC(CC2)C(=C)C(=O)O)O)C
• InChI: InChI=1S/C15H24O3/c1-10-5-4-7-14(3)8-6-12(9-15(10,14)18)11(2)13(16)17/h10,12,18H,2,4-9H2,1,3H3,(H,16,17)
• InChI Key: ITEOVFZKXCDRFX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.10

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.61%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.87%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.64%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.34%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.34%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	87.21%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.97%	96.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.16%	95.50%
CHEMBL206	P03372	Estrogen receptor alpha	83.74%	97.64%
CHEMBL221	P23219	Cyclooxygenase-1	82.96%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.58%	82.69%

Plants that contains it

• Apalochlamys spectabilis
• Aster himalaicus

Cross-Links

• PubChem: 163035677
• LOTUS: LTS0227587
• wikiData: Q105119997