6,7-Dimethoxy-4-phenylcoumarin
PubChem CID: 1235191
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| Compound Synonyms | 6,7-Dimethoxy-4-phenylcoumarin, Methyldalbergin, 1857-05-2, 6,7-dimethoxy-4-phenylchromen-2-one, 6,7-dimethoxy-4-phenyl-2H-chromen-2-one, CHEMBL3289675, CHEBI:193257, LMPK12100006, MFCD03084944, FS-7298, SY359145, AP-383/40724382 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C(C2CCCCC2)C1 |
| Np Classifier Class | Neoflavonoids |
| Deep Smiles | COcccccc6OC))))oc=O)cc6cccccc6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Neoflavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2CCCCC2O1 |
| Classyfire Subclass | Neoflavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6,7-dimethoxy-4-phenylchromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O4 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)c2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUZZVHCRHOIKOC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.371 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.156 |
| Synonyms | methyl dalbergin, methyldalbergin |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | 6,7-Dimethoxy-4-phenylcoumarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 282.29 |
| 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 | -3.4239385238095235 |
| Inchi | InChI=1S/C17H14O4/c1-19-15-8-13-12(11-6-4-3-5-7-11)9-17(18)21-14(13)10-16(15)20-2/h3-10H,1-2H3 |
| Smiles | COC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Latifolia (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Sissoo (Plant) Rel Props:Reference:ISBN:9788172363178 - 4. Outgoing r'ship
FOUND_INto/from Laburnum Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Spartium Junceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all