Kanakugiol
PubChem CID: 6442392
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| Compound Synonyms | Kanakugiol, (E)-1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-phenylprop-2-en-1-one, 50489-48-0, 57499-44-2, Methylpedicin, SCHEMBL6845894, CHEBI:232525, DTXSID101345749, LMPK12120362, AKOS040734716, 1-(2-Hydroxy-3,4,5,6-tetramethoxyphenyl)-3-phenylprop-2-en-1-one, 2-Propen-1-one, 1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-phenyl- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COccC=O)/C=C/cccccc6)))))))))cO)ccc6OC)))OC)))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-phenylprop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H20O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Inchi Key | LETBAZLAGJPEIM-ZHACJKMWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | methyl pedicin, methylpedicin |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, cO, cOC |
| Compound Name | Kanakugiol |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| 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 |
| Inchi | InChI=1S/C19H20O6/c1-22-16-14(13(20)11-10-12-8-6-5-7-9-12)15(21)17(23-2)19(25-4)18(16)24-3/h5-11,21H,1-4H3/b11-10+ |
| Smiles | COC1=C(C(=C(C(=C1C(=O)/C=C/C2=CC=CC=C2)O)OC)OC)OC |
| 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 Didymocarpus Pedicellatus (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Jensenii (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Oenothera Biennis (Plant) Rel Props:Source_db:npass_chem_all