Denbinobin
PubChem CID: 10423984
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| Compound Synonyms | denbinobin, 82526-36-1, 5-hydroxy-3,7-dimethoxyphenanthrene-1,4-dione, 5-hydroxy-3,7-dimethoxy-1,4-phenanthraquinone, CHEMBL400925, SCHEMBL1010300, DTXSID001318428 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2C1CCC1CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | COcccO)ccc6)cccc6C=O)C=CC6=O)))OC |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | OC1CCC(O)C2C1CCC1CCCCC12 |
| Classyfire Subclass | Phenanthrols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-hydroxy-3,7-dimethoxyphenanthrene-1,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2c1ccc1ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYOONHCJRPIMJE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.125 |
| Logs | -4.644 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.56 |
| Synonyms | denbinobin |
| Esol Class | Soluble |
| Functional Groups | COC1=CC(=O)ccC1=O, cO, cOC |
| Compound Name | Denbinobin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| 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 | -3.3978363523809523 |
| Inchi | InChI=1S/C16H12O5/c1-20-9-5-8-3-4-10-11(17)7-13(21-2)16(19)15(10)14(8)12(18)6-9/h3-7,18H,1-2H3 |
| Smiles | COC1=CC(=C2C(=C1)C=CC3=C2C(=O)C(=CC3=O)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Conspersa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Candidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysotoxum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dendrobium Fimbriatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dendrobium Loddigesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Moniliforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Gynochthodes Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ligustrum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Mespilus Germanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Mikania Luetzelburgii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Pittosporum Brevicalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Sideritis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Solanum Euacanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Ungernia Victoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all