[2-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID: 14681458
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OCCOCCCC6O))O))OC=O)C))))ccO)cccc6O))c=O)cco6)cccccc6)O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from sorrel leaves (Rumex acetosa). 2''-Acetylisoorientin is found in green vegetables and sorrel. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O12 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 |
| Inchi Key | LZCYTIIPENLJKB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | 2''-Acetyl isoorientin, 2''-Acetylisoorientin, 2''-O-Acetylisoorientin, Isoorientin 2''-acetate, 2-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetic acid, 2"-o-acetylisoorientin, 2''-o-acetyliso-orientin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, COC(C)=O, c=O, cO, coc |
| Compound Name | [2-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate |
| Kingdom | Organic compounds |
| Exact Mass | 490.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 490.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C23H22O12/c1-8(25)33-23-21(32)19(30)16(7-24)35-22(23)18-13(29)6-15-17(20(18)31)12(28)5-14(34-15)9-2-3-10(26)11(27)4-9/h2-6,16,19,21-24,26-27,29-32H,7H2,1H3 |
| Smiles | CC(=O)OC1C(C(C(OC1C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)CO)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid C-glycosides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Acetosa (Plant) Rel Props:Source_db:fooddb_chem_all