3-Eicosyne

Details

• Internal ID: a1897893-6158-4bb6-bcf8-19612c6e6723
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Acetylenes > Alkynes > Terminal alkynes
• IUPAC Name: icos-3-yne
• SMILES (Canonical): CCCCCCCCCCCCCCCCC#CCC
• SMILES (Isomeric): CCCCCCCCCCCCCCCCC#CCC
• InChI: InChI=1S/C20H38/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-5,7,9-20H2,1-2H3
• InChI Key: AQBXRWJMJJJCLI-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₈
• Molecular Weight: 278.50 g/mol
• Exact Mass: 278.297351212 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 9.90

Synonyms

• 3-Icosyne
• icos-3-yne
• 61886-66-6
• 3-Icosyne #
• AQBXRWJMJJJCLI-UHFFFAOYSA-N
• DTXSID101318469
• AKOS037645017
• AS-56154
• Q67879590

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
CHEMBL230	P35354	Cyclooxygenase-2	97.14%	89.63%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.72%	92.86%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.95%	92.08%
CHEMBL2581	P07339	Cathepsin D	90.61%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	90.19%	90.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.48%	91.81%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.40%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	87.22%	97.79%
CHEMBL2885	P07451	Carbonic anhydrase III	86.45%	87.45%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.40%	85.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.21%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.52%	99.17%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	80.35%	85.40%

Plants that contains it

• Basella alba

Cross-Links

• PubChem: 549159
• LOTUS: LTS0223224
• wikiData: Q67879590