3,7,11,15-Tetramethylhexadeca-2,6,14-triene-1,12-diol

Details

• Internal ID: d69f851c-4015-4412-8ca6-33183f9e4b03
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 3,7,11,15-tetramethylhexadeca-2,6,14-triene-1,12-diol
• SMILES (Canonical): CC(CCCC(=CCCC(=CCO)C)C)C(CC=C(C)C)O
• SMILES (Isomeric): CC(CCCC(=CCCC(=CCO)C)C)C(CC=C(C)C)O
• InChI: InChI=1S/C20H36O2/c1-16(2)12-13-20(22)19(5)11-7-10-17(3)8-6-9-18(4)14-15-21/h8,12,14,19-22H,6-7,9-11,13,15H2,1-5H3
• InChI Key: NWGKNKMSGMFQKD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆O₂
• Molecular Weight: 308.50 g/mol
• Exact Mass: 308.271530387 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.80

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	92.60%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.50%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.92%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.41%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.55%	93.56%
CHEMBL2885	P07451	Carbonic anhydrase III	85.24%	87.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.03%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.33%	92.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.57%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.51%	94.73%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.62%	97.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.51%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.02%	95.89%

Plants that contains it

• Carpesium triste

Cross-Links

• PubChem: 73307147
• LOTUS: LTS0158509
• wikiData: Q105186599