Cernuoside
PubChem CID: 6450182
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cernuoside, 480-69-3, (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one, (Z)-2-((3,4-Dihydroxyphenyl)methylene)-4-(beta-D-glucopyranosyloxy)-6-hydroxy-3(2H)-benzofuranone, 3(2H)-Benzofuranone, 2-((3,4-dihydroxyphenyl)methylene)-4-(beta-D-glucopyranosyloxy)-6-hydroxy-, (Z)-, (2Z)-2-((3,4-dihydroxyphenyl)methylidene)-6-hydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1-benzofuran-3-one, 2-((3,4-dihydroxyphenyl)methylidene)-6-hydroxy-4-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1-benzofuran-3-one, 2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one, Compound NP-025055, DTXSID901318394, AKOS040736885 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(CC2CCCCC2)CC2CCCC(CC3CCCCC3)C21 |
| Np Classifier Class | Aurones |
| Deep Smiles | OC[C@H]O[C@@H]OcccO)ccc6C=O)/C=C/cccccc6)O))O))))))/O5))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)OC2CCCC(OC3CCCCO3)C21 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O11 |
| Scaffold Graph Node Bond Level | O=C1C(=Cc2ccccc2)Oc2cccc(OC3CCCCO3)c21 |
| Inchi Key | ZZERRGHHDDWLEN-YRDFTBLNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | cernuoside |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C1OccC1=O, cO, cO[C@@H](C)OC |
| Compound Name | Cernuoside |
| Exact Mass | 448.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.4 |
| 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/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)31-13-6-9(23)5-12-16(13)17(26)14(30-12)4-8-1-2-10(24)11(25)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19+,20-,21-/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 Acacia Dealbata (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Helichrysum Buddleioides (Plant) Rel Props:Reference:ISBN:9788185042145