2,3-Dehydrokievitol
PubChem CID: 44257318
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| Compound Synonyms | 2,3-Dehydrokievitol, 2',4',5,7-Tetrahydroxy-8-(4-hydroxy-3-methyl-2-butenyl)isoflavone, 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]chromen-4-one, 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-((E)-4-hydroxy-3-methylbut-2-enyl)chromen-4-one, CHEBI:175756, LMPK12050299 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OC/C=C/CccO)cccc6occc6=O))cccccc6O)))O))))))))))O)))))))/C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Phaseolus lunatus (butter bean) induced with aq. CuCl2. 2,3-Dehydrokievitol is found in pulses and lima bean. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]chromen-4-one |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflav-2-enes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Inchi Key | UFCGXNZEVGKUQA-WTDSWWLTSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2,3-Dehydrokievitol, 2',4',5,7-Tetrahydroxy-8-(4-hydroxy-3-methyl-2-butenyl)isoflavone, 2,3-dehydrokievitol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CO, c=O, cO, coc |
| Compound Name | 2,3-Dehydrokievitol |
| Kingdom | Organic compounds |
| Exact Mass | 370.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H18O7/c1-10(8-21)2-4-13-16(24)7-17(25)18-19(26)14(9-27-20(13)18)12-5-3-11(22)6-15(12)23/h2-3,5-7,9,21-25H,4,8H2,1H3/b10-2+ |
| Smiles | C/C(=C\CC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)/CO |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isoflavones |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Lunatus (Plant) Rel Props:Source_db:fooddb_chem_all