9-Decene-4,6-diyne-1,3,8-triol, (3R,8R)-

Details

• Internal ID: 628b5ba3-0677-4272-8208-0f0497b566e9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3R,8R)-dec-9-en-4,6-diyne-1,3,8-triol
• SMILES (Canonical): C=CC(C#CC#CC(CCO)O)O
• SMILES (Isomeric): C=C[C@H](C#CC#C[C@@H](CCO)O)O
• InChI: InChI=1S/C10H12O3/c1-2-9(12)5-3-4-6-10(13)7-8-11/h2,9-13H,1,7-8H2/t9-,10+/m1/s1
• InChI Key: HCTNZAAVSRVKLJ-ZJUUUORDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: -0.10

Synonyms

• 693288-19-6
• CHEMBL470664
• DTXSID60437454

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
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.79%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.64%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.88%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	81.90%	87.45%
CHEMBL3587	Q02750	Dual specificity mitogen-activated protein kinase kinase 1	81.68%	97.93%
CHEMBL2581	P07339	Cathepsin D	81.26%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.88%	96.09%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	80.31%	97.34%

Plants that contains it

• Artemisia monosperma

Cross-Links

• PubChem: 10261702
• LOTUS: LTS0130703
• wikiData: Q82252945