Agehoustin F
PubChem CID: 13939320
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| Compound Synonyms | Agehoustin F, LMPK12111501, 5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-6,7,8-trimethoxychromen-4-one, 111316-38-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6OC))))O))ccc=O)cco6)cOC))ccc6O))OC)))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-6,7,8-trimethoxychromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H20O9 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | YJDFIUIKTFAMOM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | agehoustin f |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Agehoustin F |
| Exact Mass | 404.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 404.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O9/c1-24-13-6-9(10(21)7-14(13)25-2)12-8-11(22)15-16(23)18(26-3)20(28-5)19(27-4)17(15)29-12/h6-8,21,23H,1-5H3 |
| Smiles | COC1=C(C=C(C(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Ageratum Houstonianum (Plant) Rel Props:Reference:ISBN:9788185042138