(1S,4S,4aR,7R,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,7-diol

Details

• Internal ID: 239700b8-9e5f-42a4-8865-00008340412d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,4S,4aR,7R,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,7-diol
• SMILES (Canonical): CC1=CC2C(CCC(C2CC1O)(C)O)C(C)C
• SMILES (Isomeric): CC1=C[C@H]2[C@@H](CC[C@]([C@H]2C[C@H]1O)(C)O)C(C)C
• InChI: InChI=1S/C15H26O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)7-12(11)13/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12-,13-,14+,15-/m0/s1
• InChI Key: DGZPYTSARMEKSO-LXFSFDBISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.20

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	94.22%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.47%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	90.03%	97.79%
CHEMBL1871	P10275	Androgen Receptor	88.80%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.59%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.17%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.23%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.44%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.13%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.03%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.76%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.65%	91.11%

Plants that contains it

• Cyperus longus

Cross-Links

• PubChem: 44566715
• LOTUS: LTS0134682
• wikiData: Q104979682