(2R,4aS,8R,8aR)-2,5-dimethyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-ol

Details

• Internal ID: 2ac92951-370e-49e7-bebe-ec47b43e489e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2R,4aS,8R,8aR)-2,5-dimethyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-ol
• SMILES (Canonical): CC1=CCC(C2C1CCC(C2)(C)O)C(C)C
• SMILES (Isomeric): CC1=CC[C@@H]([C@@H]2[C@@H]1CC[C@@](C2)(C)O)C(C)C
• InChI: InChI=1S/C15H26O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)9-14(12)13/h5,10,12-14,16H,6-9H2,1-4H3/t12-,13-,14-,15-/m1/s1
• InChI Key: ISOIDIYKQYJGMC-KBUPBQIOSA-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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.06%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	92.11%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.81%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.28%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.26%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.45%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.27%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.19%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.83%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.60%	95.89%

Plants that contains it

• Pinus koraiensis
• Pinus parviflora
• Pinus sibirica

Cross-Links

• PubChem: 92166188
• LOTUS: LTS0135861
• wikiData: Q105119666