(2Z,6E,11R)-3,11,15-tris(hydroxymethyl)-7-methylhexadeca-2,6-diene-1,16-diol

Details

• Internal ID: ea7466b4-86fc-448c-aefd-537074129ee4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (2Z,6E,11R)-3,11,15-tris(hydroxymethyl)-7-methylhexadeca-2,6-diene-1,16-diol
• SMILES (Canonical): CC(=CCCC(=CCO)CO)CCCC(CCCC(CO)CO)CO
• SMILES (Isomeric): C/C(=C\CC/C(=C/CO)/CO)/CCC[C@@H](CCCC(CO)CO)CO
• InChI: InChI=1S/C20H38O5/c1-17(6-3-8-19(14-23)11-12-21)5-2-7-18(13-22)9-4-10-20(15-24)16-25/h6,11,18,20-25H,2-5,7-10,12-16H2,1H3/b17-6+,19-11-/t18-/m0/s1
• InChI Key: HAJHXJNFUIBKOA-MLCXVETBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₈O₅
• Molecular Weight: 358.50 g/mol
• Exact Mass: 358.27192431 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.09%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.86%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.57%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.11%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.17%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.99%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	83.66%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.08%	92.08%

Plants that contains it

• Pteronia incana

Cross-Links

• PubChem: 162907172
• LOTUS: LTS0086008
• wikiData: Q105024914