Malvidin 3-diglucoside
PubChem CID: 44256978
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| Compound Synonyms | Malvidin 3-diglucoside, CHEBI:192440, LMPK12010373, (2S,3R,5S)-2-[(2S,5S)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| 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(CC2CCCCC2CC2CC3CCCCC3CC2C2CCCCC2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OCCO[C@@H]OccccO)cccc6[o+]c%10cccOC))ccc6)OC)))O)))))))))O))))))))CC[C@@H]6O))O))O[C@@H]OCCO))[C@H]C[C@H]6O))O))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCCC3CC2OC2OCCCC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 949.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,5S)-2-[(2S,5S)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H35O17+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3ccccc3cc2OC2OCCCC2OC2CCCCO2)cc1 |
| Inchi Key | OHMJOPXOJGZQLD-WPYVBSSDSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | malvidin 3-diglucoside, malvidin-3-diglucoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cO, cOC, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Malvidin 3-diglucoside |
| Exact Mass | 655.187 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 655.187 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 655.6 |
| 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/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)34)26-17(7-12-13(33)5-11(32)6-14(12)42-26)43-29-27(24(38)22(36)19(9-31)45-29)46-28-25(39)23(37)21(35)18(8-30)44-28/h3-7,18-19,21-25,27-31,35-39H,8-9H2,1-2H3,(H2-,32,33,34)/p+1/t18?,19?,21-,22-,23?,24?,25-,27?,28+,29-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C(C([C@@H](C(O4)CO)O)O)O[C@H]5[C@@H](C([C@@H](C(O5)CO)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 Bauhinia Variegata (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729