(2-Hydroxy-4a,8a-dimethyl-8-methylidene-2-propan-2-yl-1,3,4,5,6,7-hexahydronaphthalen-1-yl) acetate

Details

• Internal ID: 99aecdcf-cfad-45b6-b1f9-4c497ba9852e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (2-hydroxy-4a,8a-dimethyl-8-methylidene-2-propan-2-yl-1,3,4,5,6,7-hexahydronaphthalen-1-yl) acetate
• InChI: InChI=1S/C18H30O3/c1-12(2)18(20)11-10-16(5)9-7-8-13(3)17(16,6)15(18)21-14(4)19/h12,15,20H,3,7-11H2,1-2,4-6H3
• InChI Key: IOGKCWCSLWPEGF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₃
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.00

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.79%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.53%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.17%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	90.04%	91.19%
CHEMBL2581	P07339	Cathepsin D	89.29%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.44%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.48%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.80%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.78%	82.69%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.36%	89.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.90%	95.89%

Plants that contains it

• Bazzania tridens

Cross-Links

• PubChem: 162843335
• LOTUS: LTS0223819
• wikiData: Q105116636