Antimycin A3
PubChem CID: 245869
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Antimycin A3, Blastomycin, Blastmycin, Antimycin A3b, 522-70-3, Purothionin AII, UNII-97YBD5W80B, 97YBD5W80B, 116095-17-1, NSC58239, CHEMBL436605, A3, A 80021F34, [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate, (2R-(2R*,3S*,6S*,7R*,8R*))-8-Butyl-3-(3-formamidosalicylamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl isovalerate, [(2R,3S,6S,7R,8R)-3-[(3-Formamido-2-hydroxybenzoyl)amino]-8-heptyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] (2R)-2-methylbutanoate, Butanoic acid, 3-methyl-, 8-butyl-3-((3-(formylamino)-2-hydroxybenzoyl)amino)-2,6-dimethyl-9-oxo-1,5-dioxonan-7-yl ester, (2R-(2R*,3S*,6S*,7R*,8R*))-, A1-Purothionin, Peptide SP2, ANTIMYCIN A3B [MI], SCHEMBL158729, DTXSID7037189, CHEBI:175924, BDBM50107132, NSC-58239, NCI60_004417, NS00011746, G91391, Q27272047, WLN: T9OV EOVTJ CMVR CQ DMVH& D1 G4 HOVX1&1&1 I1, Threonine, 2-(1,2-dihydroxypropyl)hexanoate, 7-lactone, isovalerate, (2R,3S,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate, (2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzene)amido]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate, [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxy-benzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate, [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-ormamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate, 3-Methyl-butyric acid (2R,3S,6S,7R,8R)-8-butyl-3-(3-formylamino-2-hydroxy-benzoylamino)-2,6-dimethyl-4,9-dioxo-[1,5]dioxonan-7-yl ester, 3-Methyl-butyric acid (2R,3S,6S,7R,8R)-8-butyl-3-{[1-(3-formylamino-2-hydroxy-phenyl)-methanoyl]-amino}-2,6-dimethyl-4,9-dioxo-[1,5]dioxonan-7-yl ester, 3-Methyl-butyric acid 8-butyl-3-(3-formylamino-2-hydroxy-benzoylamino)-2,6-dimethyl-4,9-dioxo-[1,5]dioxonan-7-yl ester, BUTANOIC ACID, 3-METHYL-, (2R,3S,6S,7R,8R)-8-BUTYL-3-((3-(FORMYLAMINO)-2-HYDROXYBENZOYL)AMINO)-2,6-DIMETHYL-9-OXO-1,5-DIOXONAN-7-YL ESTER, Isovaleric acid,9-dimethyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-formamidosalicylamide, stereoisomer |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Description | Isolated from wheat (Triticum monococcum). Toxic to brewers' yeast. Purothionin AII is found in wheat, cereals and cereal products, and common wheat. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P10415, Q92843 |
| Iupac Name | [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Class | Carboxylic acids and derivatives |
| Target Id | NPT980, NPT3720 |
| Xlogp | 4.2 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C26H36N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVEVXUMVNWSNIG-PDPGNHKXSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -4.115 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.359 |
| Synonyms | a1-Purothionin, Antimycin A3, Blastmycin, Blastomycin, Peptide SP2, Antimycin a3, N-[(3S,4R,7R,8R,9S)-7-Butyl-4,9-dimethyl-8-[(3-methylbutanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate, ANTIMYCIN a(3) |
| Substituent Name | N-acyl-alpha amino acid or derivatives, Alpha-amino acid ester, Tricarboxylic acid or derivatives, Benzyl alcohol, Aminophenol, Phenol, Fatty acid ester, Fatty acyl, Benzenoid, Monocyclic benzene moiety, Lactone, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Ether, Carboximidic acid derivative, Carboximidic acid, Hydrocarbon derivative, Aromatic alcohol, Organooxygen compound, Organonitrogen compound, Carbonyl group, Aromatic heteromonocyclic compound |
| Compound Name | Antimycin A3 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.242 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 520.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Esol | -5.866589800000001 |
| Inchi | InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1 |
| Smiles | CCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Acylaminobenzoic acid and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bolboschoenus Maritimus (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Diospyros Chloroxylon (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Narcissus Pseudonarcissus (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all