Prunetrin
PubChem CID: 5918474
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| Compound Synonyms | Prunetrin, prunitrin, Prunetin-4'-glucoside, Trifoside, 154-36-9, 5-hydroxy-7-methoxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one, 4-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-3-yl)phenyl hexopyranoside, Prunetin 4'-O-glucoside, Prunitroside, SCHEMBL13169502, STK888634, AKOS002141695, AKOS016360877 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OCCOCOcccccc6))ccoccc6=O))cO)ccc6)OC)))))))))))))))CCC6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Trifolium pratense (red clover). Prunitrin is found in tea and herbs and spices. |
| Scaffold Graph Node Level | OC1C(C2CCC(OC3CCCCO3)CC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-7-methoxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Class | Isoflavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavonoid O-glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O10 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc(OC3CCCCO3)cc2)coc2ccccc12 |
| Inchi Key | OFUWGCQDMVDLIR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | Prunetin 4'-O-glucoside, Prunetrin, Prunitrin, Prunitroside, Trifoside, prunitroside, trifoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cOC(C)OC, coc |
| Compound Name | Prunetrin |
| Kingdom | Organic compounds |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H22O10/c1-29-12-6-14(24)17-15(7-12)30-9-13(18(17)25)10-2-4-11(5-3-10)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 |
| Smiles | COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Isoflavonoid O-glycosides |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Mahaleb (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Reference:ISBN:9788185042084