Pityriarubin A
PubChem CID: 11203291
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Pityriarubin A, (3S)-1',2'-bis(1H-indol-3-yl)-3',5'-dioxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclopentene]-3-carboxylic acid, (3's)-3,4-Bis(1H-indol-3-yl)-2,5-dioxo-2',3',4',9'-tetrahydrospiro(cyclopentane-1,1'-pyrido(3,4-b)indol)-3-ene-3'-carboxylate, (3's)-3,4-Bis(1H-indol-3-yl)-2,5-dioxo-2',3',4',9'-tetrahydrospiro[cyclopentane-1,1'-pyrido[3,4-b]indol]-3-ene-3'-carboxylate, (3S)-1',2'-bis(1H-indol-3-yl)-3',5'-dioxospiro(2,3,4,9-tetrahydropyrido(3,4-b)indole-1,4'-cyclopentene)-3-carboxylic acid, SCHEMBL24115419, CHEBI:207551, 454475-83-3 |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-1',2'-bis(1H-indol-3-yl)-3',5'-dioxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclopentene]-3-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C32H22N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTYFENJTEZHZIP-VWLOTQADSA-N |
| Fcsp3 | 0.09375 |
| Logs | -4.371 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.159 |
| Compound Name | Pityriarubin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.164 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 526.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.804722400000001 |
| Inchi | InChI=1S/C32H22N4O4/c37-29-26(20-14-33-22-10-4-1-8-17(20)22)27(21-15-34-23-11-5-2-9-18(21)23)30(38)32(29)28-19(13-25(36-32)31(39)40)16-7-3-6-12-24(16)35-28/h1-12,14-15,25,33-36H,13H2,(H,39,40)/t25-/m0/s1 |
| Smiles | C1[C@H](NC2(C3=C1C4=CC=CC=C4N3)C(=O)C(=C(C2=O)C5=CNC6=CC=CC=C65)C7=CNC8=CC=CC=C87)C(=O)O |
| Nring | 8.0 |
| 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