(2S,4S,5S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol
PubChem CID: 44257084
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| Compound Synonyms | LMPK12020059 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3CCC(C4CCCCC4)CC3C2)CC1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | O[C@H]CccO[C@@H]6cccccc6)O))O)))))))cccc6O)))O[C@@H]OC[C@@H][C@@H]C6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCC(OC4CCCCO4)CC3O2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,4S,5S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H22O10 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCc3ccc(OC4CCCCO4)cc3O2)cc1 |
| Inchi Key | UQKKDJWFQBNZBJ-IOSWLDEWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | polydin, polydine |
| Esol Class | Very soluble |
| Functional Groups | CO, cO, cOC, cO[C@@H](C)OC |
| Compound Name | (2S,4S,5S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol |
| Exact Mass | 422.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 422.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15-,17-,18?,19+,20-/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3C([C@H]([C@H](CO3)O)O)O)C4=CC(=C(C=C4)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
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