Ovalitenone
PubChem CID: 627910
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| Compound Synonyms | Ovalitenone, Glabra I, 64280-22-4, 1,3-Propanedione, 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-5-benzofuranyl)-, 1-(1,3-Benzodioxol-5-yl)-3-(4-methoxy-5-benzofuranyl)-1,3-propanedione, 9CI, Z4A64NB72U, CHEBI:175301, SDJBCBKWKASUCJ-UHFFFAOYSA-N, DTXSID901318237, LMPK12120372, 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione, 1-(1,3-Benzodioxol-5-yl)-3-(4-methoxy-5-benzofuranyl)-1,3-propanedione, 1-(1,3-Benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)-1,3-propanedione #, 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzouran-5-yl)propane-1,3-dione, 3-(1,3-Benzodioxol-5-yl)-3-hydroxy-1-(4-methoxy-5-benzofuranyl)-2-propen-1-one, (2Z)-3-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-1-(4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC(C)C1CCC2CCCC2C1)C1CCC2CCCC2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccccc6cco5)))))))C=O)CC=O)cccccc6)OCO5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CC(O)C1CCC2OCOC2C1)C1CCC2OCCC2C1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione |
| Prediction Hob | 1.0 |
| Class | Linear 1,3-diarylpropanoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Chalcones and dihydrochalcones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H14O6 |
| Scaffold Graph Node Bond Level | O=C(CC(=O)c1ccc2occc2c1)c1ccc2c(c1)OCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDJBCBKWKASUCJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1578947368421052 |
| Logs | -4.767 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 3.176 |
| Synonyms | 1-(1,3-Benzodioxol-5-yl)-3-(4-methoxy-5-benzofuranyl)-1,3-propanedione, 9ci, Glabra I, 22,25-Epoxyfurost-5-ene-3b,26,27-triol, glabra i, glabra-i, ovalitenone |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(C)=O, cOC, coc |
| Compound Name | Ovalitenone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 338.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.130553 |
| Inchi | InChI=1S/C19H14O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-8H,9-10H2,1H3 |
| Smiles | COC1=C(C=CC2=C1C=CO2)C(=O)CC(=O)C3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Retro-dihydrochalcones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Coccinia Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euonymus Atropurpureus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Festuca Versuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Jasminum Humile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Millettia Peguensis (Plant) Rel Props:Reference:ISBN:9788172362461 - 7. Outgoing r'ship
FOUND_INto/from Neolitsea Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:ISBN:9788185042084 - 9. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042145 - 10. Outgoing r'ship
FOUND_INto/from Rhus Chinensis (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788187748090