8-Methoxybonducellin
PubChem CID: 73353608
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| Compound Synonyms | 8-Methoxybonducellin, 90996-27-3, (E)-7-hydroxy-8-methoxy-3-(4-methoxybenzylidene)chroman-4-one, E-8-METHOXYBONDUCELLIN, CHEMBL2408720, AKOS040734105, FS-9147, (3E)-7-hydroxy-8-methoxy-3-[(4-methoxyphenyl)methylene]chroman-4-one, (3E)-7-hydroxy-8-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(CC2CCCCC2)CCC2CCCCC21 |
| Np Classifier Class | Aurones |
| Deep Smiles | COcccccc6))/C=CCOccC6=O))cccc6OC)))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Homoisoflavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)COC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-7-hydroxy-8-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O5 |
| Scaffold Graph Node Bond Level | O=C1C(=Cc2ccccc2)COc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WOXQROZUZURVHX-FMIVXFBMSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.51 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.194 |
| Synonyms | 8-methoxy-bonducellin, 8-methoxybonducellin |
| Esol Class | Soluble |
| Functional Groups | c/C=C(C)C(c)=O, cO, cOC |
| Compound Name | 8-Methoxybonducellin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 312.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8040771565217395 |
| Inchi | InChI=1S/C18H16O5/c1-21-13-5-3-11(4-6-13)9-12-10-23-17-14(16(12)20)7-8-15(19)18(17)22-2/h3-9,19H,10H2,1-2H3/b12-9+ |
| Smiles | COC1=CC=C(C=C1)/C=C/2\COC3=C(C2=O)C=CC(=C3OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Lineata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Baccharis Patagonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Caesalpinia Pulcherrima (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Caesalpinia Sappan (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363178; ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Hoya Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Thalictrum Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all