Malvidin-3-O-(6-p-coumaroyl)glucoside
PubChem CID: 71308234
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| Compound Synonyms | Malvidin-3-O-(6-p-coumaroyl)glucoside, CHEBI:192433, Q6745103, [(2S,3R,4R,5S,6R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 206.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CC2CC3CCCCC3CC2C2CCCCC2)C1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | COcccccc6O))OC))))c[o+]cccO)ccc6cc%10O[C@H]O[C@@H]COC=O)/C=C/cccccc6))O))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCC(OC2CC3CCCCC3OC2C2CCCCC2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 991.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4R,5S,6R)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H31O14+ |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3ccccc3[o+]c2-c2ccccc2)O1 |
| Inchi Key | HXQOVGDXCHFLOP-VNAFEJHWSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | malvidin 3-o-(6-o-p-coumaroyl)glucoside |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c/C=C/C(=O)OC, cO, cOC, cO[C@H](C)OC, c[o+]c |
| Compound Name | Malvidin-3-O-(6-p-coumaroyl)glucoside |
| Exact Mass | 639.171 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 639.171 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 639.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13,25,28-30,32,38-40H,14H2,1-2H3,(H3-,33,34,35,36,37)/p+1/t25-,28-,29+,30-,32-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075