Malasseziazole B
PubChem CID: 101746400
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| Compound Synonyms | Malasseziazole B, 2-(12-formyl-5H,11H-indolo(3,2-b)carbazol-6-yl)-2-oxoacetate, 2-{12-formyl-5H,11H-indolo[3,2-b]carbazol-6-yl}-2-oxoacetate, 2-(6-formyl-5,11-dihydroindolo(3,2-b)carbazol-12-yl)-2-oxoacetic acid, 2-(6-formyl-5,11-dihydroindolo[3,2-b]carbazol-12-yl)-2-oxoacetic acid, Malabetaeziazole B, CHEBI:202063, 2-(6-ormyl-5,11-dihydroindolo[3,2-b]carbazol-12-yl)-2-oxoacetic acid, 863767-09-3 |
|---|---|
| Topological Polar Surface Area | 103.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(6-formyl-5,11-dihydroindolo[3,2-b]carbazol-12-yl)-2-oxoacetic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C21H12N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHZVFRKGFQYFIW-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -4.104 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.424 |
| Compound Name | Malasseziazole B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.08 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.743037548148149 |
| Inchi | InChI=1S/C21H12N2O4/c24-9-12-15-10-5-1-3-7-13(10)23-19(15)17(20(25)21(26)27)16-11-6-2-4-8-14(11)22-18(12)16/h1-9,22-23H,(H,26,27) |
| Smiles | C1=CC=C2C(=C1)C3=C(C4=C(C5=CC=CC=C5N4)C(=C3N2)C(=O)C(=O)O)C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Scouleri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Frangula Alnus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Salvia Clevelandii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients