Peonidin acetyl 3,5-diglucoside
PubChem CID: 44256853
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| Compound Synonyms | Peonidin acetyl 3,5-diglucoside, CHEBI:188132, LMPK12010248, [(3S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OCCO[C@@H]OcccO)ccc6ccO[C@@H]OCCOC=O)C))))[C@H]CC6O))O))O))))))c[o+]6)cccccc6)OC)))O)))))))))))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl acetate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H35O17+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 |
| Inchi Key | KOJLDSZARRTMAS-AUEIVSKPSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | peonidin-3-diglucoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, cO, cOC, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Peonidin acetyl 3,5-diglucoside |
| Exact Mass | 667.187 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 667.187 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 667.6 |
| 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/C30H34O17/c1-11(32)42-10-21-23(36)25(38)27(40)30(47-21)45-19-8-14-16(43-28(19)12-3-4-15(34)18(5-12)41-2)6-13(33)7-17(14)44-29-26(39)24(37)22(35)20(9-31)46-29/h3-8,20-27,29-31,35-40H,9-10H2,1-2H3,(H-,33,34)/p+1/t20?,21?,22-,23-,24+,25?,26?,27?,29-,30-/m1/s1 |
| Smiles | CC(=O)OCC1[C@H](C(C([C@@H](O1)OC2=C([O+]=C3C=C(C=C(C3=C2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)C5=CC(=C(C=C5)O)OC)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 Bauhinia Variegata (Plant) Rel Props:Reference:ISBN:9788171360536