ANTIMYCIN A

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Synonyms
Molecule Category Free-form
UNII 8S75R39Y6J
EPA CompTox DTXSID9032325
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key UIFFUZWRFRDZJC-SBOOETFBSA-N
Smiles CCCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O
InChI
InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H40N2O9
Molecular Weight 548.63
AlogP 4.2
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 157.32
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 39.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryotinia fuckeliana
- - - - 55-100
Pisum sativum
- - - - 100

Cross References

Resources Reference
CAS NUMBER 1397-94-0
ChEMBL CHEMBL211501
FDA SRS 8S75R39Y6J
PubChem 14957
SureChEMBL SCHEMBL218354
CONTENTS