Droserone
PubChem CID: 442739
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| Compound Synonyms | Droserone, 478-40-0, 4,8-dihydroxy-3-methylnaphthalene-1,2-dione, Droseron, CHEBI:4718, CHEMBL1915212, AC1L9DBN, CTK1D7682, 4,8-dihydroxy-3-methyl-naphthalene-1,2-dione, SureCN5858407, SCHEMBL5858407, DTXSID90331931, CQDXJBJBEQPBEM-UHFFFAOYSA-N, HY-N10901, AKOS030545227, 3,5-Dihydroxy-2-methylnaphthoquinone #, DA-63025, CS-0637481, 3,5-dihydroxy-2-methyl-naphthalene-1,4-dione, 1,4-Naphthalenedione, 3,5-dihydroxy-2-methyl-, Q27106446, Droserone (2,8-dihydroxy-3-methyl-1,4-naphthoquinone) |
|---|---|
| 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 | CC1CCC2CCCCC2C1C |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CC=CO)cccccc6C=O)C%10=O))))O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1O |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,8-dihydroxy-3-methylnaphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H8O4 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2ccccc2C1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KILMMLMKSQWMTN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -3.828 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.408 |
| Synonyms | droserone |
| Esol Class | Soluble |
| Functional Groups | CC1=C(O)ccC(=O)C1=O, cO |
| Compound Name | Droserone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 204.18 |
| 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 | -2.2839221999999997 |
| Inchi | InChI=1S/C11H8O4/c1-5-9(13)6-3-2-4-7(12)8(6)11(15)10(5)14/h2-4,12-13H,1H3 |
| Smiles | CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O |
| Nring | 2.0 |
| 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 Ancistrocladus Heyneanus (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Drosera Peltata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Drosera Whittakeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Helleborus Torquatus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nepenthes Khasiana (Plant) Rel Props:Reference:ISBN:9770972795006 - 7. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Triphyophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients