Digiferruginol
PubChem CID: 32209
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| Compound Synonyms | Digiferruginol, 24094-45-9, Deoxylucidin, Digiferrugineol, 1-Hydroxy-2-hydroxymethylanthraquinone, 1-hydroxy-2-(hydroxymethyl)anthracene-9,10-dione, BRN 2218948, ANTHRAQUINONE, 1-HYDROXY-2-HYDROXYMETHYL-, 1-Hydroxy-2-(hydroxymethyl)-9,10-anthracenedione, 9,10-Anthracenedione, 1-hydroxy-2-(hydroxymethyl)-, CHEBI:4544, 4-08-00-03278 (Beilstein Handbook Reference), CHEMBL495276, SCHEMBL23199057, DTXSID40178818, JCZCSQSSSAHDCB-UHFFFAOYSA-N, AKOS040735238, FS-7792, 1-hydroxy-2-(hydroxymethyl)anthraquinone, G89236, 1-Hydroxy-2-(hydroxymethyl)anthra-9,10-quinone #, Q27106407, 1-HYDROXY-2-(HYDROXYMETHYL)-9,10-DIHYDROANTHRACENE-9,10-DIONE |
|---|---|
| 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)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OCcccccc6O))C=O)ccC6=O))cccc6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-2-(hydroxymethyl)anthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O4 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCZCSQSSSAHDCB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0666666666666666 |
| Logs | -3.758 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.304 |
| Synonyms | 1-hydroxy-2-hydroxymethyl anthraquinone, 1-hydroxy-2-hydroxymethylanthraquinone |
| Esol Class | Soluble |
| Functional Groups | CO, cC(c)=O, cO |
| Compound Name | Digiferruginol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 254.24 |
| 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 | -3.4745626210526313 |
| Inchi | InChI=1S/C15H10O4/c16-7-8-5-6-11-12(13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2 |
| Smiles | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO)O |
| Nring | 3.0 |
| 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 Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cinchona Ledgeriana (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Damnacanthus Indicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Digitalis Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Ingens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Geranium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Gynochthodes Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Knoxia Valerianoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Rubia Tinctorum (Plant) Rel Props:Reference:ISBN:9788185042084 - 13. Outgoing r'ship
FOUND_INto/from Rubia Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all