(E,7R,11S,12S,14R)-3,7,11,15-tetramethylhexadec-2-ene-1,12,14-triol

Details

• Internal ID: 754759ec-6a6e-4af5-869d-3215c0695f32
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (E,7R,11S,12S,14R)-3,7,11,15-tetramethylhexadec-2-ene-1,12,14-triol
• SMILES (Canonical): CC(C)C(CC(C(C)CCCC(C)CCCC(=CCO)C)O)O
• SMILES (Isomeric): C[C@H](CCC[C@H](C)[C@H](C[C@H](C(C)C)O)O)CCC/C(=C/CO)/C
• InChI: InChI=1S/C20H40O3/c1-15(2)19(22)14-20(23)18(5)11-7-10-16(3)8-6-9-17(4)12-13-21/h12,15-16,18-23H,6-11,13-14H2,1-5H3/b17-12+/t16-,18-,19+,20-/m0/s1
• InChI Key: JMZZBVNSDNHLIV-BZKFBUQNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₄₀O₃
• Molecular Weight: 328.50 g/mol
• Exact Mass: 328.29774513 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 5.50

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	94.70%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.53%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.90%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.26%	93.56%
CHEMBL2039	P27338	Monoamine oxidase B	89.47%	92.51%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.53%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.34%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	82.45%	87.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.49%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.04%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.80%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	80.24%	94.73%

Plants that contains it

• Pellia epiphylla

Cross-Links

• PubChem: 163071073
• LOTUS: LTS0237029
• wikiData: Q105131778