[(3R,4S,6E,8E,10S)-2,10-dihydroxy-2,6,10-trimethyl-3-[(E)-2-methylbut-2-enoyl]oxydodeca-6,8,11-trien-4-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 2b1df90c-fcb5-4161-9526-09e3b8ca7ba4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(3R,4S,6E,8E,10S)-2,10-dihydroxy-2,6,10-trimethyl-3-[(E)-2-methylbut-2-enoyl]oxydodeca-6,8,11-trien-4-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC(CC(=CC=CC(C)(C=C)O)C)C(C(C)(C)O)OC(=O)C(=CC)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@@H](C/C(=C/C=C/[C@](C)(C=C)O)/C)[C@H](C(C)(C)O)OC(=O)/C(=C/C)/C
• InChI: InChI=1S/C25H38O6/c1-10-18(5)22(26)30-20(16-17(4)14-13-15-25(9,29)12-3)21(24(7,8)28)31-23(27)19(6)11-2/h10-15,20-21,28-29H,3,16H2,1-2,4-9H3/b15-13+,17-14+,18-10-,19-11+/t20-,21+,25-/m0/s1
• InChI Key: VHVXFUYCIKRRIM-FSENRVPHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₆
• Molecular Weight: 434.60 g/mol
• Exact Mass: 434.26683893 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 4.90

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	94.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.43%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.47%	98.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.44%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.76%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	84.66%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.35%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.80%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.74%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.17%	91.07%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.87%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.54%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.33%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.31%	97.21%

Plants that contains it

• Brickellia diffusa

Cross-Links

• PubChem: 162931607
• LOTUS: LTS0083471
• wikiData: Q105286647