8-Demethylsideroxylin
PubChem CID: 44258359
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 8-Demethylsideroxylin, 80621-54-1, 5-HYDROXY-2-(4-HYDROXYPHENYL)-7-METHOXY-6-METHYL-4H-1-BENZOPYRAN-4-ONE, 8-desmethylsideroxylin, CHEBI:69917, 8-Desmethyl-Sideroxylin, CHEMBL1819401, DTXSID401154317, 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methylchromen-4-one, FDA62154, LMPK12111017, AKOS032948962, FS-7535, 4',5-Dihydroxy-7-methoxy-6-methylflavone, 5,4'-dihydroxy-7-methoxy-6-methylflavone, Q27138262, 5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-4H-chromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccoccc=O)c6cc%10C))O)))))cccccc6))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P0A0J7 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methylchromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O5 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQCXCCMCKDSXMQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.739 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.764 |
| Synonyms | 5,4'-Dihydroxy-7-methoxy-6-methylflavone, 5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-4H-1-benzopyran-4-one, 8-Demethylsideroxylin, 8-Desmethyl-sideroxylin, 8-Desmethylsideroxylin, 5,4-dihydroxy-7-methoxy-6-methyl-flavone(8-demethylsideroxylin), 8-desmethylsideroxilin, 8-desmethylsideroxiylin, 8-desmethylsideroxylin, sideroxylin, 8-demethyl |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 8-Demethylsideroxylin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.29 |
| 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 | -3.714704618181818 |
| Inchi | InChI=1S/C17H14O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-8,18,20H,1-2H3 |
| Smiles | CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 7-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Amplifolia (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Cinerea (Plant) Rel Props:Reference:ISBN:9788172362300 - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172361150 - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Goniocalyx (Plant) Rel Props:Reference:ISBN:9788172362300 - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Gunnii (Plant) Rel Props:Reference:ISBN:9788172362300 - 6. Outgoing r'ship
FOUND_INto/from Eucalyptus Macrorhyncha (Plant) Rel Props:Reference:ISBN:9788172362300 - 7. Outgoing r'ship
FOUND_INto/from Eucalyptus Sieberi (Plant) Rel Props:Reference:ISBN:9788172362300 - 8. Outgoing r'ship
FOUND_INto/from Hydrastis Canadensis (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Polygonatum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all