isoorientin 7-O-glucoside
PubChem CID: 72193669
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| Compound Synonyms | isoorientin 7-O-glucoside, CHEBI:75514, Q27145367, (1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-7-(D-glucopyranosyloxy)-5-hydroxy-4-oxo-4H-chromen-6-yl]-D-glucitol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 277.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)C(C3CCCCC3)CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC[C@H]OCOcccoccc=O)c6cc%10[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))O)))))cccccc6)O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)C(C3CCCCO3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O16 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)c(C3CCCCO3)cc12 |
| Inchi Key | OQKYVRDRDIXQMK-UAMQNUGASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | isoorientin-7-o-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, cOC(C)OC, coc |
| Compound Name | isoorientin 7-O-glucoside |
| Exact Mass | 610.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 610.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H30O16/c28-6-15-19(33)22(36)24(38)26(41-15)18-14(42-27-25(39)23(37)20(34)16(7-29)43-27)5-13-17(21(18)35)11(32)4-12(40-13)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27?/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Gentiana Olivieri (Plant) Rel Props:Reference:ISBN:9788185042145