Okanin 3'-glucoside
PubChem CID: 14213549
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| Compound Synonyms | Okanin 3'-glucoside, CHEBI:179867, LMPK12120155, (E)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCC(CC2CCCCC2)C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | OCCOCOccO)cccc6O))C=O)/C=C/cccccc6)O))O))))))))))))))CCC6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCC(OC2CCCCO2)C1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O11 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1cccc(OC2CCCCO2)c1 |
| Inchi Key | GUVPHHLUFIQDHV-DAFODLJHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3-o-beta-d-glucopyranoside-2,3,3,4,4-pentahydroxychalcone, okanin-3'-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C(c)=O, cO, cOC(C)OC |
| Compound Name | Okanin 3'-glucoside |
| Exact Mass | 450.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 450.4 |
| 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/C21H22O11/c22-8-15-17(28)18(29)19(30)21(31-15)32-20-13(25)6-3-10(16(20)27)11(23)4-1-9-2-5-12(24)14(26)7-9/h1-7,15,17-19,21-22,24-30H,8H2/b4-1+ |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O)OC3C(C(C(C(O3)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 Bidens Pilosa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729