2-[(1aS,4R,4aS,6S,8aR)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl]prop-2-enoic acid

Details

• Internal ID: 051de735-d389-4e8e-b43a-9892166ff7ce
• IUPAC Name: 2-[(1aS,4R,4aS,6S,8aR)-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[1,8a-b]oxiren-6-yl]prop-2-enoic acid
• SMILES (Canonical): CC1CCC2C3(C1(CC(CC3)C(=C)C(=O)O)C)O2
• SMILES (Isomeric): C[C@@H]1CC[C@H]2[C@@]3([C@]1(C[C@H](CC3)C(=C)C(=O)O)C)O2
• InChI: InChI=1S/C15H22O3/c1-9-4-5-12-15(18-12)7-6-11(8-14(9,15)3)10(2)13(16)17/h9,11-12H,2,4-8H2,1,3H3,(H,16,17)/t9-,11+,12+,14+,15+/m1/s1
• InChI Key: SLDBNJJBJWLKNM-GIEZYDSUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 2.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.90%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.74%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.02%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.67%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	86.53%	91.19%
CHEMBL1951	P21397	Monoamine oxidase A	82.42%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.22%	99.23%

Plants that contains it

• Ondetia linearis

Cross-Links

• PubChem: 163055935
• LOTUS: LTS0126064
• wikiData: Q105255211