2,3-Dehydrokievitone
PubChem CID: 5746354
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| Compound Synonyms | 2,3-Dehydrokievitone, 74161-25-4, 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one, M463PIR1IG, 5,7,2',4'-Tetrahydroxy-8-prenylisoflavone, 2',4',5,7-tetrahydroxy-8-prenylisoflavone, BRN 4333751, UNII-M463PIR1IG, 5,7-Dihydroxy-3-(2,4-dihydroxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(2,4-dihydroxyphenyl)-8-(3-methyl-2-butenyl)-, 2,3-DHKV, CHEMBL4086888, DTXSID10225121, CHEBI:175549, GLXC-18492, HY-N1653, LMPK12050288, AKOS032948668, FS-9005, 3-(2,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-8-(3-METHYL-2-BUTENYL)-4H-1-BENZOPYRAN-4-ONE, DA-69640, XD161868, CS-0017315, Q27283469, 4H-1-BENZOPYRAN-4-ONE, 3-(2,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-8-(3-METHYL-2-BUTEN-1-YL)-, 4H-1-BENZOPYRAN-4-ONE, 3-(2,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-8-(3-METHYL-2-BUTENYL)-, 5,7,2?,4?-Tetrahydroxy-8-prenylisoflavone, 3-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | CC=CCccO)cccc6occc6=O))cccccc6O)))O))))))))))O)))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Phaseolus lunatus (butter bean) and Phaseolus vulgaris (kidney bean). 2',4',5,7-Tetrahydroxy-8-prenylisoflavone is found in many foods, some of which are common bean, yellow wax bean, pulses, and lima bean. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, Q16236, P14679 |
| Iupac Name | 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflav-2-enes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWDSADRZXTYPMY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Logs | -3.273 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.854 |
| Synonyms | 2,3-Dehydrokievitone, 5,7,2',4'-Tetrahydroxy-8-prenylisoflavone, 2,3-dehydrokiebitone, 2,3-dehydrokievitone |
| Substituent Name | Hydroxyisoflavonoid, Isoflavone, Chromone, 1-benzopyran, Benzopyran, Resorcinol, Pyranone, Phenol, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | 2,3-Dehydrokievitone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.467904215384616 |
| Inchi | InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isoflavones |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Reference:ISBN:9788172362461 - 4. Outgoing r'ship
FOUND_INto/from Phaseolus Lunatus (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Source_db:fooddb_chem_all