Malassezindole B
PubChem CID: 101746398
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| Compound Synonyms | Malassezindole B, (2S,5S)-5-hydroxy-5-(1H-indol-3-yl)-4-oxo-1,2,3,6-tetrahydroazepino[4,5-b]indole-2-carboxylic acid, Malabetaezindole B, (2S,5S)-5-hydroxy-5-(1H-indol-3-yl)-4-oxo-1,2,3,6-tetrahydroazepino(4,5-b)indole-2-carboxylic acid, SCHEMBL24115418, CHEBI:220046 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,5S)-5-hydroxy-5-(1H-indol-3-yl)-4-oxo-1,2,3,6-tetrahydroazepino[4,5-b]indole-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C21H17N3O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRSYCGMRONDEOH-UWJYYQICSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -4.197 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.513 |
| Compound Name | Malassezindole B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 375.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 375.122 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 375.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9852950857142853 |
| Inchi | InChI=1S/C21H17N3O4/c25-19(26)17-9-13-11-5-1-4-8-16(11)23-18(13)21(28,20(27)24-17)14-10-22-15-7-3-2-6-12(14)15/h1-8,10,17,22-23,28H,9H2,(H,24,27)(H,25,26)/t17-,21-/m0/s1 |
| Smiles | C1[C@H](NC(=O)[C@@](C2=C1C3=CC=CC=C3N2)(C4=CNC5=CC=CC=C54)O)C(=O)O |
| Nring | 5.0 |
| 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