manzacidin A
PubChem CID: 179267
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | manzacidin A, 134029-41-7, Manzacidine A, (-)-Manzacidin A, (-)-Manzacidine A, CHEMBL1095258, SCHEMBL13700792, DTXSID20928393, (4S,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid, 6-{[(4-Bromo-1H-pyrrole-2-carbonyl)oxy]methyl}-6-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid, InChI=1/C12H14BrN3O4/c1-12(3-9(10(17)18)15-6-16-12)5-20-11(19)8-2-7(13)4-14-8/h2,4,6,9,14H,3,5H2,1H3,(H,15,16)(H,17,18)/t9-,12+/m0/s |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,6R)-6-[(4-bromo-1H-pyrrole-2-carbonyl)oxymethyl]-6-methyl-4,5-dihydro-1H-pyrimidine-4-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C12H14BrN3O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GIJXHAABQHRBTG-JOYOIKCWSA-N |
| Fcsp3 | 0.4166666666666667 |
| Rotatable Bond Count | 5.0 |
| Compound Name | manzacidin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 343.017 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 343.017 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4588229999999993 |
| Inchi | InChI=1S/C12H14BrN3O4/c1-12(3-9(10(17)18)15-6-16-12)5-20-11(19)8-2-7(13)4-14-8/h2,4,6,9,14H,3,5H2,1H3,(H,15,16)(H,17,18)/t9-,12+/m0/s1 |
| Smiles | C[C@@]1(C[C@H](N=CN1)C(=O)O)COC(=O)C2=CC(=CN2)Br |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinocystis Fabacea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vernonia Arctioides (Plant) Rel Props:Source_db:cmaup_ingredients