Demethoxysudachitin
PubChem CID: 3083845
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| Compound Synonyms | Demethoxysudachitin, 4323-80-2, Desmethoxysudachitin, 4',5,7-Trihydroxy-6,8-dimethoxyflavone, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxychromen-4-one, 5,7,4'-Trihydroxy-6,8-dimethoxyflavone, CHEMBL476120, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxy-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxy-, Desmethoxysudachin, 3'-Demethoxysudachitin, SCHEMBL2180082, DTXSID20195801, CHEBI:174446, 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxy-chromen-4-one, BDBM50412280, LMPK12111444, 5,7-Dihydroxy-2-(4-hydroxy-phenyl)-6,8-dimethoxy-chromen-4-one, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COccO)cOC))ccc6O))c=O)cco6)cccccc6))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P07943 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYGUVOLSUJYPPS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.792 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.155 |
| Synonyms | 3'-Demethoxysudachitin, 4',5,7-Trihydroxy-6,8-dimethoxyflavone, 5,7,4'-Trihydroxy-6,8-dimethoxyflavone, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxy-4H-1-benzopyran-4-one, Desmethoxysudachin, Desmethoxysudachitin, Demethoxysudachitin, demethoxysudachitin, desmethoxysudachin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Demethoxysudachitin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| 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 | -3.3297437333333333 |
| Inchi | InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3 |
| Smiles | COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 8-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Biebersteinia Orphanidis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gardenia Gummifera (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788190595216 - 3. Outgoing r'ship
FOUND_INto/from Gardenia Resinifera (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Limnophila Roxburghii (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Limnophila Rugosa (Plant) Rel Props:Reference:ISBN:9788172362461 - 6. Outgoing r'ship
FOUND_INto/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729