(2S,3R,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 73608
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| Compound Synonyms | SCHEMBL3769735 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 259.0 |
| Hydrogen Bond Donor Count | 10.0 |
| 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)cccOC))ccc6)OC)))O)))))))))))))))[C@@H]C[C@@H]6O))O))O.[Cl-] |
| 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 | 949.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2R,3S,4R,5R,6S)-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 | C29H35ClO17 |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 |
| Inchi Key | RHKJIVJBQJXLBY-KZQMINNISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | malvidin and its 3,5-diglucoside |
| Esol Class | Soluble |
| Functional Groups | CO, [Cl-], cO, cOC, cO[C@@H](C)OC, cO[C@H](C)OC, c[o+]c |
| Compound Name | (2S,3R,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride |
| Exact Mass | 690.156 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 690.156 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 691.0 |
| 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/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28, /h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33), 1H/t18-,19+,21-,22+,23?,24-,25-,26+,28-,29+, /m1./s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H](C([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 Myrtus Communis (Plant) Rel Props:Reference:ISBN:9788172362461