Methyl 4-(2,6-dihydroxy-6-methylhept-4-en-2-yl)cyclohexene-1-carboxylate

Details

• Internal ID: 15e98b69-5547-4cad-b3be-ebcf3b3d8a6a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl 4-(2,6-dihydroxy-6-methylhept-4-en-2-yl)cyclohexene-1-carboxylate
• SMILES (Canonical): CC(C)(C=CCC(C)(C1CCC(=CC1)C(=O)OC)O)O
• SMILES (Isomeric): CC(C)(C=CCC(C)(C1CCC(=CC1)C(=O)OC)O)O
• InChI: InChI=1S/C16H26O4/c1-15(2,18)10-5-11-16(3,19)13-8-6-12(7-9-13)14(17)20-4/h5-6,10,13,18-19H,7-9,11H2,1-4H3
• InChI Key: AAXHRFJECJMASC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₄
• Molecular Weight: 282.37 g/mol
• Exact Mass: 282.18310931 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.80

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	96.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.99%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.01%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.07%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.93%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.98%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.75%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.97%	95.89%
CHEMBL5028	O14672	ADAM10	81.90%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.27%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.27%	95.89%

Plants that contains it

• Rosa rugosa

Cross-Links

• PubChem: 162868515
• LOTUS: LTS0122001
• wikiData: Q104908420