[(4S,6S,7E,9E)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 2c03505a-f5d3-4468-af70-9799813e5521
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(4S,6S,7E,9E)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate
• InChI: InChI=1S/C20H30O3/c1-8-16(5)11-10-12-20(7,22)14-18(13-15(3)4)23-19(21)17(6)9-2/h8-13,18,22H,1,14H2,2-7H3/b12-10+,16-11+,17-9-/t18-,20-/m1/s1
• InChI Key: DVOGANCJBAEQAP-FRZGBLQGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.30

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
CHEMBL2581	P07339	Cathepsin D	95.79%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.70%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.68%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.65%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.77%	97.21%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	90.06%	90.93%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.50%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	87.40%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.80%	91.07%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.53%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.72%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.37%	93.56%

Plants that contains it

• Ageratum fastigiatum

Cross-Links

• PubChem: 162972712
• LOTUS: LTS0214685
• wikiData: Q104990255