Pseudopurpurin
PubChem CID: 442765
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| Compound Synonyms | Pseudopurpurin, Pseudopurpurine, 476-41-5, 2-Anthracenecarboxylic acid, 9,10-dihydro-1,3,4-trihydroxy-9,10-dioxo-, C10394, AC1L9DDH, CTK1D7829, 1,3,4-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid, CHEBI:8608, SCHEMBL5075855, 1,3,4-trihydroxy-9,10-dioxo-anthracene-2-carboxylic acid, DTXSID30197210, NS00094671, Q27108112 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | O=Ccccccc6C=O)cc%10cO)ccc6O))O))C=O)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthracenecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,4-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H8O7 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OOKBSCGBRWBGFL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.955 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.188 |
| Synonyms | pseudopurpurin, pseudopurpurin(purpurin-3-carboxylic acid) |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cC(c)=O, cO |
| Compound Name | Pseudopurpurin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.027 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 300.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9101631636363634 |
| Inchi | InChI=1S/C15H8O7/c16-10-5-3-1-2-4-6(5)11(17)8-7(10)12(18)9(15(21)22)14(20)13(8)19/h1-4,18-20H,(H,21,22) |
| Smiles | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3O)C(=O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Jagus (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rubia Akane (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rubia Tinctorum (Plant) Rel Props:Reference:ISBN:9780387706375 - 6. Outgoing r'ship
FOUND_INto/from Syagrus Romanzoffiana (Plant) Rel Props:Source_db:npass_chem_all