Antimycin A19
PubChem CID: 56600064
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| Compound Synonyms | Antimycin A19, ((2R,3S,6S,7R,8R)-3-((3-formamido-2-hydroxybenzoyl)amino)-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl) (2S)-2,3-dimethylbutanoate, [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] (2S)-2,3-dimethylbutanoate, N-((2R,3S,6S,7R,8R)-7-(((2S)-2,3-dimethylbutanoyl)oxy)-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-3-yl)-2-hydroxy-3-((hydroxymethylidene)amino)benzene-1-carboximidate, N-[(2R,3S,6S,7R,8R)-7-{[(2S)-2,3-dimethylbutanoyl]oxy}-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate, CHEMBL5171645, CHEBI:199857, [(2R,3S,6S,7R,8R)-3-[(3-ormamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] (2S)-2,3-dimethylbutanoate |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] (2S)-2,3-dimethylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C28H40N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKJLKGUXRIDXTL-UKHQZXFMSA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -3.723 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.639 |
| Compound Name | Antimycin A19 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.273 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 548.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.6676707538461555 |
| Inchi | InChI=1S/C28H40N2O9/c1-7-8-9-11-20-24(39-26(34)16(4)15(2)3)18(6)38-28(36)22(17(5)37-27(20)35)30-25(33)19-12-10-13-21(23(19)32)29-14-31/h10,12-18,20,22,24,32H,7-9,11H2,1-6H3,(H,29,31)(H,30,33)/t16-,17+,18-,20+,22-,24-/m0/s1 |
| Smiles | CCCCC[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)[C@@H](C)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients