Anthraquinone, 2-benzyl-1,3-dihydroxy-
PubChem CID: 630215
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| Compound Synonyms | 2-Benzylxanthopurpurin, Anthraquinone, 2-benzyl-1,3-dihydroxy-, SCHEMBL23199018, FQURQNLGRCILOM-UHFFFAOYSA-N, 2-Benzyl-1,3-dihydroxyanthra-9,10-quinone # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OcccC=O)cccccc6C=O)c%10cc%14Ccccccc6))))))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CC(CC3CCCCC3)CCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-benzyl-1,3-dihydroxyanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H14O4 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2cc(Cc3ccccc3)ccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQURQNLGRCILOM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0476190476190476 |
| Logs | -4.175 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.727 |
| Synonyms | 2-benzylxanthopurpurin |
| Esol Class | Moderately soluble |
| Functional Groups | cC(c)=O, cO |
| Compound Name | Anthraquinone, 2-benzyl-1,3-dihydroxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.3 |
| 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 | -5.205801800000001 |
| Inchi | InChI=1S/C21H14O4/c22-17-11-16-18(20(24)14-9-5-4-8-13(14)19(16)23)21(25)15(17)10-12-6-2-1-3-7-12/h1-9,11,22,25H,10H2 |
| Smiles | C1=CC=C(C=C1)CC2=C(C=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Croton Steenkampianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Damnacanthus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Daphne Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eriostemon Brucei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Ingens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Garcinia Cantleyana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hymenodictyon Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hymenodictyon Orixense (Plant) Rel Props:Reference:ISBN:9788185042084 - 9. Outgoing r'ship
FOUND_INto/from Lonicera Korolkowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Portulaca Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Pteris Aquilina (Plant) Rel Props:Source_db:npass_chem_all