(2S,8R,8aS)-8,8a-dimethyl-2-propan-2-yl-1,3,4,6,7,8-hexahydronaphthalen-2-ol

Details

• Internal ID: 95a93360-6d06-445f-873a-27cf2d0fbcfe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (2S,8R,8aS)-8,8a-dimethyl-2-propan-2-yl-1,3,4,6,7,8-hexahydronaphthalen-2-ol
• SMILES (Canonical): CC1CCC=C2C1(CC(CC2)(C(C)C)O)C
• SMILES (Isomeric): C[C@@H]1CCC=C2[C@]1(C[C@@](CC2)(C(C)C)O)C
• InChI: InChI=1S/C15H26O/c1-11(2)15(16)9-8-13-7-5-6-12(3)14(13,4)10-15/h7,11-12,16H,5-6,8-10H2,1-4H3/t12-,14+,15+/m1/s1
• InChI Key: WMZDTEBVGDPDQL-SNPRPXQTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.198365449 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.90

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	96.68%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.88%	96.09%
CHEMBL4072	P07858	Cathepsin B	89.24%	93.67%
CHEMBL2581	P07339	Cathepsin D	88.64%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.38%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.34%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.78%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.02%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.00%	89.05%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.19%	93.99%
CHEMBL4208	P20618	Proteasome component C5	80.91%	90.00%

Plants that contains it

• Bazzania fauriana

Cross-Links

• PubChem: 11172097
• LOTUS: LTS0055096
• wikiData: Q105308930