Hortensin
PubChem CID: 129973
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| Compound Synonyms | Hortensin, 123442-39-7, CCRIS 8485, DTXSID80154015, 3-Hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 3-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-, DTXCID4076506, 3-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one, 3,4'-dihydroxy-6,7-dimethoxyflavone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccoccccccc6))O)))))cc=O)c6cc%10OC))))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | HJNLHRFLGKGWLI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | hortensin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Hortensin |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| 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/C17H14O6/c1-21-13-7-11-12(8-14(13)22-2)23-17(16(20)15(11)19)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 |
| Smiles | COC1=C(C=C2C(=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)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 Millingtonia Hortensis (Plant) Rel Props:Reference:ISBN:9788185042138; ISBN:9788185042145