8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-ol

Details

• Internal ID: 97cb9aa8-3d75-4343-980f-92d2157fea7b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-ol
• SMILES (Canonical): CC1=C2CC(CCC2(C(CC1)O)CO)C(=C)C
• SMILES (Isomeric): CC1=C2CC(CCC2(C(CC1)O)CO)C(=C)C
• InChI: InChI=1S/C15H24O2/c1-10(2)12-6-7-15(9-16)13(8-12)11(3)4-5-14(15)17/h12,14,16-17H,1,4-9H2,2-3H3
• InChI Key: IMAPJGYQXHREBA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.70

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	95.38%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.24%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.06%	97.25%
CHEMBL2581	P07339	Cathepsin D	86.98%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.88%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.45%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.09%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.94%	96.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.00%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.38%	97.09%
CHEMBL1871	P10275	Androgen Receptor	80.07%	96.43%

Plants that contains it

• Ligularia dentata

Cross-Links

• PubChem: 162973973
• LOTUS: LTS0097770
• wikiData: Q105115566