Agehoustin G
PubChem CID: 13939321
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| Compound Synonyms | Agehoustin G, LMPK12111284, 5-hydroxy-6,7-dimethoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one, 96410-44-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccOC))ccc6ccc=O)cco6)cccc6O))OC)))OC)))))))))))OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-6,7-dimethoxy-2-(2,4,5-trimethoxyphenyl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O8 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | XXRUPCWFCYTCAP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | agehoustin g |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Agehoustin G |
| Exact Mass | 388.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 388.4 |
| 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/C20H20O8/c1-23-12-8-15(25-3)14(24-2)6-10(12)13-7-11(21)18-16(28-13)9-17(26-4)20(27-5)19(18)22/h6-9,22H,1-5H3 |
| Smiles | COC1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)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