Myricetin 3,3'-digalactoside
PubChem CID: 44259420
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| Compound Synonyms | Myricetin 3,3'-digalactoside, SCHEMBL22023068, CHEBI:192442, LMPK12112414, 2-[3,4-dihydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 306.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCC(CC3CCCCC3)C2)C1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OCCO[C@@H]Occcccc6O))O)))cocccO)ccc6c=O)c%10O[C@@H]OCCO))[C@@H]CC6O))O))O)))))))))O))))))))))))C[C@H][C@H]6O))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCC(OC3CCCCO3)C2)C1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[3,4-dihydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O18 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCCO2)c(-c2cccc(OC3CCCCO3)c2)oc2ccccc12 |
| Inchi Key | FEWRYXXFMHQZRI-LKQQUFGMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | myricetin-3,3'-digalactoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Myricetin 3,3'-digalactoside |
| Exact Mass | 642.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.143 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 642.5 |
| 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/C27H30O18/c28-5-13-17(34)20(37)22(39)26(43-13)42-12-2-7(1-10(32)16(12)33)24-25(19(36)15-9(31)3-8(30)4-11(15)41-24)45-27-23(40)21(38)18(35)14(6-29)44-27/h1-4,13-14,17-18,20-23,26-35,37-40H,5-6H2/t13?,14?,17-,18-,20-,21?,22?,23?,26+,27-/m0/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O[C@H]2C([C@H]([C@H](C(O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O[C@H]5C(C([C@H](C(O5)CO)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 Myrtus Communis (Plant) Rel Props:Reference:ISBN:9788185042138