nostocyclyne A

Details

• Internal ID: 0c64fb50-73e0-41ca-80ed-d7bb3f0bd87c
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: 15-propylbicyclo[14.2.2]icosa-1(19),16(20),17-trien-2-yne-17,20-diol
• SMILES (Canonical): CCCC1CCCCCCCCCCCC#CC2=CC(=C1C(=C2)O)O
• SMILES (Isomeric): CCCC1CCCCCCCCCCCC#CC2=CC(=C1C(=C2)O)O
• InChI: InChI=1S/C23H34O2/c1-2-14-20-16-13-11-9-7-5-3-4-6-8-10-12-15-19-17-21(24)23(20)22(25)18-19/h17-18,20,24-25H,2-11,13-14,16H2,1H3
• InChI Key: HHFZKMAGUORSAM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₄O₂
• Molecular Weight: 342.50 g/mol
• Exact Mass: 342.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.70

Synonyms

• CHEMBL519707
• SCHEMBL16430747
• DTXSID601335193
• 15-Propylbicyclo[14.2.2]icosa-1(18),16,19-trien-2-yne-17,20-diol

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	96.07%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.51%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.64%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.38%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.36%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.15%	92.62%
CHEMBL226	P30542	Adenosine A1 receptor	84.58%	95.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.48%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.41%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10088786
• LOTUS: LTS0184260
• wikiData: Q77376955