(1S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol

Details

• Internal ID: 522d2c0c-f595-4c7a-8cf5-ed41c540cd74
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
• SMILES (Canonical): CC1=CC2C(CCC(C2CC1)(C)O)C(C)C
• SMILES (Isomeric): CC1=C[C@@H]2[C@@H](CC[C@]([C@H]2CC1)(C)O)C(C)C
• InChI: InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14-,15-/m0/s1
• InChI Key: LHYHMMRYTDARSZ-XGUBFFRZSA-N
• Popularity: 0 references 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: 3.30

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	96.96%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.48%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	88.45%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.27%	100.00%
CHEMBL1871	P10275	Androgen Receptor	85.80%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.65%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	84.94%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.89%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.93%	97.09%
CHEMBL2581	P07339	Cathepsin D	81.45%	98.95%

Plants that contains it

• Chamaecyparis obtusa var. formosana
• Cistus creticus
• Ferula feruloides

Cross-Links

• PubChem: 12302228
• LOTUS: LTS0255326
• wikiData: Q105152053