Petunidin 3,5-diglucoside
PubChem CID: 71587075
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| Compound Synonyms | Petunidin 3,5-diglucoside, Petunin, 57JCR243MT, Petunidin 3,5-diglucoside [MI], 25846-73-5, UNII-57JCR243MT, 2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5-bis(beta-d-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium chloride, 2-(3,4-DIHYDROXY-5-METHOXYPHENYL)-3,5-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-1-BENZOPYRYLIUM CHLORIDE, 1-Benzopyrylium,2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-bis(b-D-glucopyranosyloxy)-7-hydroxy-, chloride (1:1), Q27261502 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 270.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccO)ccc6)OC)))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-] |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H33ClO17 |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 |
| Inchi Key | YRSDVHGZBOKELJ-DHXGRXBNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | petunidin 3,5-diglucoside, petunidin-3, 5-diglucoside |
| Esol Class | Soluble |
| Functional Groups | CO, [Cl-], cO, cOC, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Petunidin 3,5-diglucoside |
| Exact Mass | 676.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 676.141 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 677.0 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H32O17.ClH/c1-40-15-3-9(2-12(32)19(15)33)26-16(43-28-25(39)23(37)21(35)18(8-30)45-28)6-11-13(41-26)4-10(31)5-14(11)42-27-24(38)22(36)20(34)17(7-29)44-27, /h2-6,17-18,20-25,27-30,34-39H,7-8H2,1H3,(H2-,31,32,33), 1H/t17-,18-,20-,21-,22+,23+,24-,25-,27-,28-, /m1./s1 |
| Smiles | COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O.[Cl-] |
| 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 Amomum Subulatum (Plant) Rel Props:Reference:ISBN:9788172362140 - 2. Outgoing r'ship
FOUND_INto/from Erodium Cicutarium (Plant) Rel Props:Reference:ISBN:9788172360481