(2E,6Z,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,12-diol

Details

• Internal ID: aceb8c26-2f95-4c26-8a8e-e4c00b8a59cb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (2E,6Z,10E,12R)-7-(hydroxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraene-1,12-diol
• SMILES (Canonical): CC(=CCC(C(=CCCC(=CCCC(=CCO)C)CO)C)O)C
• SMILES (Isomeric): CC(=CC[C@H](/C(=C/CC/C(=C/CC/C(=C/CO)/C)/CO)/C)O)C
• InChI: InChI=1S/C20H34O3/c1-16(2)11-12-20(23)18(4)8-6-10-19(15-22)9-5-7-17(3)13-14-21/h8-9,11,13,20-23H,5-7,10,12,14-15H2,1-4H3/b17-13+,18-8+,19-9-/t20-/m1/s1
• InChI Key: ZVLQWTVKYAUQOB-VLDIWRIBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 4.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.41%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.79%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.04%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.59%	99.17%

Plants that contains it

• Grazielia serrata
• Lasiolaena morii
• Lasiolaena santosii

Cross-Links

• PubChem: 163099873
• LOTUS: LTS0117538
• wikiData: Q105384422