(3S,6E,10S)-2,6,10-trimethyldodeca-6,11-diene-2,3,10-triol

Details

• Internal ID: 78af20a9-bf3a-4ddc-b62d-5086af9967fc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3S,6E,10S)-2,6,10-trimethyldodeca-6,11-diene-2,3,10-triol
• SMILES (Canonical): CC(=CCCC(C)(C=C)O)CCC(C(C)(C)O)O
• SMILES (Isomeric): C/C(=C\CC[C@@](C)(C=C)O)/CC[C@@H](C(C)(C)O)O
• InChI: InChI=1S/C15H28O3/c1-6-15(5,18)11-7-8-12(2)9-10-13(16)14(3,4)17/h6,8,13,16-18H,1,7,9-11H2,2-5H3/b12-8+/t13-,15+/m0/s1
• InChI Key: BGUYVWYUIXKRDO-SIRQDLBWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₃
• Molecular Weight: 256.38 g/mol
• Exact Mass: 256.20384475 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.30

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
CHEMBL2581	P07339	Cathepsin D	91.47%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.76%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.53%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.66%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.58%	97.21%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.98%	96.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.74%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.56%	90.93%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.39%	97.29%
CHEMBL1907	P15144	Aminopeptidase N	80.67%	93.31%

Plants that contains it

• Mikania microptera

Cross-Links

• PubChem: 10355067
• LOTUS: LTS0040128
• wikiData: Q104935742