nahuoic acid A   Click here for help

GtoPdb Ligand ID: 7022

Compound class: Synthetic organic
Comment: Isolated from a culture of a Streptomyces sp. obtained from a tropical marine sediment [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 6
Rotatable bonds 10
Topological polar surface area 138.45
Molecular weight 522.36
XLogP 2.46
No. Lipinski's rules broken 1
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Canonical SMILES OC(CC(C(C(C(C)C)O)C)O)CC=C(C1C(=CC2(C(C1C=C(C(=O)O)C)C(C)C(CC2O)O)C)C)C
Isomeric SMILES O[C@H](C[C@H]([C@@H]([C@H](C(C)C)O)C)O)C/C=C(/[C@@H]1C(=C[C@]2([C@@H]([C@H]1/C=C(/C(=O)O)\C)[C@@H](C)[C@@H](C[C@H]2O)O)C)C)\C
InChI InChI=1S/C30H50O7/c1-15(2)28(35)20(7)23(32)12-21(31)10-9-16(3)26-18(5)14-30(8)25(34)13-24(33)19(6)27(30)22(26)11-17(4)29(36)37/h9,11,14-15,19-28,31-35H,10,12-13H2,1-8H3,(H,36,37)/b16-9+,17-11+/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28-,30+/m0/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
lysine methyltransferase 5A Hs Inhibitor Inhibition 5.7 pKi - 1
pKi 5.7 (Ki 2x10-6 M) [1]