Neosakuranin
PubChem CID: 14524443
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| Compound Synonyms | neosakuranin, Chalconosakuranetin, (E)-1-[2-hydroxy-4-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-(2-hydroxy-4-methoxy-6-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one, SCHEMBL25191361, CHEBI:173296, 31187-54-9, LMPK12120306 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1CC1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | OCCOCOcccOC))ccc6C=O)/C=C/cccccc6))O)))))))))O)))))))CCC6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Prunus cerasoides (wild Himalayan cherry). Chalconosakuranetin is found in black walnut and fruits. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[2-hydroxy-4-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H24O10 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1OC1CCCCO1 |
| Inchi Key | MNYVBVCMMNPLJI-QPJJXVBHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | Chalconosakuranetin, Neosakuranin, neosakuranin, neosakuranin (2,4'-dihydroxy-4-methoxy-6-glucosidoxy chalcone) |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C(c)=O, cO, cOC, cOC(C)OC |
| Compound Name | Neosakuranin |
| Kingdom | Organic compounds |
| Exact Mass | 448.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 448.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H24O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-9,17,19-24,26-29H,10H2,1H3/b7-4+ |
| Smiles | COC1=CC(=C(C(=C1)OC2C(C(C(C(O2)CO)O)O)O)C(=O)/C=C/C3=CC=C(C=C3)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid O-glycosides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Nigra (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Prunus Cerasoides (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729