Heptadeca-1,9,16-trien-4,6-diyn-3-ol

Details

• Internal ID: 70a281b0-2b20-4920-863b-95b43c716275
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: heptadeca-1,9,16-trien-4,6-diyn-3-ol
• SMILES (Canonical): C=CCCCCCC=CCC#CC#CC(C=C)O
• SMILES (Isomeric): C=CCCCCCC=CCC#CC#CC(C=C)O
• InChI: InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11,17-18H,1-2,5-9,12H2
• InChI Key: JRLHSTVTOOELAF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O
• Molecular Weight: 242.36 g/mol
• Exact Mass: 242.167065321 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 5.00

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
CHEMBL3060	Q9Y345	Glycine transporter 2	91.52%	99.17%
CHEMBL1829	O15379	Histone deacetylase 3	89.73%	95.00%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	87.85%	92.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.35%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.57%	94.75%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.73%	97.29%
CHEMBL2581	P07339	Cathepsin D	84.44%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.99%	94.45%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	80.50%	95.52%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.08%	92.88%

Plants that contains it

• Alloispermum integrifolium
• Artemisia campestris
• Artemisia capillaris
• Artemisia dracunculus
• Inezia integrifolia
• Lidbeckia pectinata
• Nidorella hottentotica
• Nidorella ivifolia
• Schistostephium rotundifolium
• Simsia dombeyana
• Syncretocarpus sericeus
• Viguiera pazensis

Cross-Links

• PubChem: 1447
• LOTUS: LTS0231171
• wikiData: Q105133976