Dicranin

Details

• Internal ID: 81da032b-e910-498d-97c0-2c8d81d8678c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (9Z,12Z,15Z)-octadeca-9,12,15-trien-6-ynoic acid
• InChI: InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
• InChI Key: UXMMIMGEKFYPFK-PDBXOOCHSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₂
• Molecular Weight: 274.40 g/mol
• Exact Mass: 274.193280068 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.00

Synonyms

• (9Z,12Z,15Z)-octadeca-9,12,15-trien-6-ynoic acid
• CHEBI:65768
• 61481-30-9
• RefChem:209982
• 53766-42-0
• CHEMBL458467
• SCHEMBL9571641
• DTXSID701241222
• LMFA01031109
• 9Z,12Z,15Z-octadecatrien-6-ynoic acid
• Q27134255
• (9Z,12Z,15Z)-9,12,15-Octadecatrien-6-ynoic acid
• Octadeca-6-yn-9,12,15(all Z)-trienoic acid (18:4a)

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.51%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.06%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.12%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	89.92%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.01%	86.33%
CHEMBL1781	P11387	DNA topoisomerase I	82.29%	97.00%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	80.93%	90.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.24%	96.00%

Plants that contains it

• Dicranum scoparium

Cross-Links

• PubChem: 44584408
• LOTUS: LTS0085617
• wikiData: Q27134255