6-(2-Hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol

Details

• Internal ID: 3b23e0e9-0bd0-4765-9172-1d8cb6164909
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-ol
• SMILES (Canonical): CC12CCC(CC1C(=C)CCC2O)C(C)(C)O
• SMILES (Isomeric): CC12CCC(CC1C(=C)CCC2O)C(C)(C)O
• InChI: InChI=1S/C15H26O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3
• InChI Key: MQOLOUZWNJHZLN-UHFFFAOYSA-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

• 83217-89-4
• 6-(1-hydroxy-1-methyl-ethyl)-8a-methyl-4-methylene-decahydro-naphthalen-1-ol

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	98.51%	97.25%
CHEMBL1871	P10275	Androgen Receptor	95.36%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.06%	91.11%
CHEMBL1977	P11473	Vitamin D receptor	92.45%	99.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.22%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.08%	97.09%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.80%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.47%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.44%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.46%	93.04%

Plants that contains it

• Achillea clypeolata
• Cryptomeria japonica
• Pterocarpus marsupium

Cross-Links

• PubChem: 13969454
• LOTUS: LTS0170165
• wikiData: Q104171971