Pityriarubin B
PubChem CID: 11283872
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| Compound Synonyms | Pityriarubin B, 3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-azaspiro[4.4]nona-3,7-diene-2,6,9-trione, 3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-azaspiro(4.4)nona-3,7-diene-2,6,9-trione, CHEBI:199903, 454475-84-4 |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-azaspiro[4.4]nona-3,7-diene-2,6,9-trione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Is Pains | False |
| Molecular Formula | C32H20N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VAARBHPRZVWJLJ-UHFFFAOYSA-N |
| Fcsp3 | 0.03125 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Pityriarubin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.148 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 524.148 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 524.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.234923200000002 |
| Inchi | InChI=1S/C32H20N4O4/c37-28-27(21-15-35-24-12-6-3-9-18(21)24)32(36-31(28)40)29(38)25(19-13-33-22-10-4-1-7-16(19)22)26(30(32)39)20-14-34-23-11-5-2-8-17(20)23/h1-15,33-35,37H,(H,36,40) |
| Smiles | C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)C4(C3=O)C(=C(C(=O)N4)O)C5=CNC6=CC=CC=C65)C7=CNC8=CC=CC=C87 |
| 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