all-trans-retinal   

GtoPdb Ligand ID: 2350

Synonyms: all-trans-retinal | retinaldehyde
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 17.07
Molecular weight 284.21
XLogP 6.33
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C
Isomeric SMILES O=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
InChI Key NCYCYZXNIZJOKI-OVSJKPMPSA-N
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CNGA2 Rn Gating inhibitor Antagonist 4.6 pIC50 - 2
pIC50 4.6 [2]
Voltage: 100.0 mV
Additional information and targets (data relate to human unless otherwise stated)
Description Data Reference