Edgeworthin
PubChem CID: 5491526
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| Compound Synonyms | edgeworthin, 53947-90-3, 6,7-dihydroxy-3-(2-oxochromen-7-yl)oxychromen-2-one, CHEMBL462972, 2H-1-Benzopyran-2-one, 6,7-dihydroxy-3-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-, 2H-1-Benzopyran-2-one, 6,7-dihydroxy-3-((2-oxo-2H-1-benzopyran-7-yl)oxy)-, 6,7-dihydroxy-3,7'-dicoumaryl, SCHEMBL3943410, DTXSID70968749, BDBM50269808, 6,7-dihydroxy-3,7''-dicoumaryl ether, 6,7-Dihydroxy-3-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-2H-1-benzopyran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC(CC3CC4CCCCC4CC3C)CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | O=ccccco6)cccc6))OcccccO)ccc6oc%10=O)))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC(OC3CC4CCCCC4OC3O)CC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P06766 |
| Iupac Name | 6,7-dihydroxy-3-(2-oxochromen-7-yl)oxychromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H10O7 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc(Oc3cc4ccccc4oc3=O)cc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBZKIELXVOINHR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -4.181 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.301 |
| Synonyms | edgeworthin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOc, coc |
| Compound Name | Edgeworthin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 338.3 |
| 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 | -2.2397802 |
| Inchi | InChI=1S/C18H10O7/c19-12-5-10-6-16(18(22)25-15(10)8-13(12)20)23-11-3-1-9-2-4-17(21)24-14(9)7-11/h1-8,19-20H |
| Smiles | C1=CC(=CC2=C1C=CC(=O)O2)OC3=CC4=CC(=C(C=C4OC3=O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Edgeworthia Gardneri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all