(1R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene

Details

• Internal ID: b195ac02-4565-44bd-8b42-6f88b8fd79ba
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene
• SMILES (Canonical): CC1CC=C(C2C1CC=C(C2)C)C(C)C
• SMILES (Isomeric): C[C@@H]1CC=C([C@@H]2[C@H]1CC=C(C2)C)C(C)C
• InChI: InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,8,10,12,14-15H,6-7,9H2,1-4H3/t12-,14+,15-/m1/s1
• InChI Key: BODHEYZMWPRRPR-VHDGCEQUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.00

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	92.89%	97.25%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	91.35%	86.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.37%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.66%	93.56%
CHEMBL2581	P07339	Cathepsin D	87.86%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.46%	94.80%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.81%	97.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.46%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.33%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.46%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.59%	91.11%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 10375656
• LOTUS: LTS0107137
• wikiData: Q104939175