(1R,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-hexahydronaphthalene-1,6-diol

Details

• Internal ID: c2aac162-111e-481c-9fb5-4acb26eccaf6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (1R,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-hexahydronaphthalene-1,6-diol
• SMILES (Canonical): CC1=CCC(C2(C1CC(CC2)(C(C)(C)O)O)C)O
• SMILES (Isomeric): CC1=CC[C@H]([C@]2([C@H]1C[C@@](CC2)(C(C)(C)O)O)C)O
• InChI: InChI=1S/C15H26O3/c1-10-5-6-12(16)14(4)7-8-15(18,9-11(10)14)13(2,3)17/h5,11-12,16-18H,6-9H2,1-4H3/t11-,12+,14+,15-/m0/s1
• InChI Key: JYAFOWYMYJPOAV-MXYBEHONSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.10

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	97.61%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.53%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.29%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.36%	100.00%
CHEMBL1871	P10275	Androgen Receptor	84.47%	96.43%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.36%	93.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.40%	93.04%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.59%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	80.00%	98.95%

Plants that contains it

• Sarcandra glabra

Cross-Links

• PubChem: 101405774
• LOTUS: LTS0127046
• wikiData: Q105136880