methyl 2-(4,6-dihydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl)prop-2-enoate

Details

• Internal ID: 357e2694-6a0d-41b8-a81d-ac445ad5c4ad
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl 2-(4,6-dihydroxy-4,7-dimethyl-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl)prop-2-enoate
• InChI: InChI=1S/C16H24O4/c1-9-7-12-11(10(2)15(18)20-4)5-6-16(3,19)13(12)8-14(9)17/h7,11-14,17,19H,2,5-6,8H2,1,3-4H3
• InChI Key: YMCUJJNBPMHFGO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.05%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.57%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.38%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	84.76%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.65%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.34%	100.00%
CHEMBL5028	O14672	ADAM10	83.32%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.32%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.83%	91.07%
CHEMBL1871	P10275	Androgen Receptor	81.35%	96.43%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.20%	96.95%

Plants that contains it

• Leucanthemopsis pulverulenta

Cross-Links

• PubChem: 162875844
• LOTUS: LTS0125491
• wikiData: Q105350471