Pityriacitrin B
PubChem CID: 56649543
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Pityriacitrin B, 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid, 1-(1H-Indole-3-Carbonyl)-9H-Pyrido(3,4-B)Indole-3-Carboxylic Acid, CHEMBL1910719, SCHEMBL24115416, CHEBI:199503 |
|---|---|
| Topological Polar Surface Area | 98.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C21H13N3O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XAJFCGSSMHQTIO-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.57 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.726 |
| Compound Name | Pityriacitrin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 355.096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.096 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 355.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.955551562962961 |
| Inchi | InChI=1S/C21H13N3O3/c25-20(14-10-22-15-7-3-1-6-12(14)15)19-18-13(9-17(24-19)21(26)27)11-5-2-4-8-16(11)23-18/h1-10,22-23H,(H,26,27) |
| Smiles | C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C(=O)C4=CNC5=CC=CC=C54)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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Frangula Alnus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Salvia Clevelandii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all