cyclopiazonic acid   Click here for help

GtoPdb Ligand ID: 5350

Synonyms:  α-cyclopiazonic acid | NSC 117181
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 73.4
Molecular weight 336.15
XLogP 2.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)C1=C(O)C2N(C1=O)C(C1C2c2c[nH]c3c2c(C1)ccc3)(C)C
Isomeric SMILES CC(=O)C1=C(O)[C@H]2N(C1=O)C([C@H]1[C@@H]2c2c[nH]c3c2c(C1)ccc3)(C)C
InChI InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1
InChI Key SZINUGQCTHLQAZ-DQYPLSBCSA-N