(3S,6E,8R)-3,7,11-trimethyldodeca-1,6,10-triene-3,8-diol

Details

• Internal ID: a12e17d5-aa0f-43b4-9ddc-69ce1133fe73
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3S,6E,8R)-3,7,11-trimethyldodeca-1,6,10-triene-3,8-diol
• SMILES (Canonical): CC(=CCC(C(=CCCC(C)(C=C)O)C)O)C
• SMILES (Isomeric): CC(=CC[C@H](/C(=C/CC[C@@](C)(C=C)O)/C)O)C
• InChI: InChI=1S/C15H26O2/c1-6-15(5,17)11-7-8-13(4)14(16)10-9-12(2)3/h6,8-9,14,16-17H,1,7,10-11H2,2-5H3/b13-8+/t14-,15-/m1/s1
• InChI Key: QNAJDMGVFWNPDH-ISJXMTRFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.50

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	90.33%	98.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.79%	90.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.08%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	87.70%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	84.13%	83.82%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.50%	97.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.49%	97.25%
CHEMBL1977	P11473	Vitamin D receptor	82.47%	99.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.72%	91.11%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.42%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.39%	96.47%

Plants that contains it

• Arabidopsis thaliana
• Hedychium coronarium

Cross-Links

• PubChem: 162938416
• LOTUS: LTS0261877
• wikiData: Q105029654