Cyclokievitone
PubChem CID: 156777
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| Compound Synonyms | Cyclokievitone, 74175-82-9, 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one, 99EDA7W2K8, 4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 3-(2,4-dihydroxyphenyl)-2,3-dihydro-5-hydroxy-8,8-dimethyl-, UNII-99EDA7W2K8, CHEBI:4019, 1'',2''-Dehydrocyclokievitone, CHEMBL4084828, DTXSID20995646, CYCLOKIEVITONE, (+/-)-, Myristoyl-Stearoyl-3-chloropropanol, LMPK12050493, Q27106286, 1081560-89-5, 3-(2,4-dihydroxyphenyl)-2,3-dihydro-5-hydroxy-8,8-dimethyl-4h,8h -benzo[1,2-b:3,4-b']dipyran-4-one, 3-(2,4-Dihydroxyphenyl)-2,3-dihydro-5-hydroxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9CI, 3-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3-dihydro-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | Occcccc6)O))CCOccC6=O))cO)ccc6C=CCO6)C)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from pods of Phaseolus vulgaris (kidney bean) and from other Phaseolus subspecies Cyclokievitone is found in many foods, some of which are green bean, common bean, pulses, and mung bean. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| 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, P14679, Q16236 |
| Iupac Name | 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3c(c2OCC1c1ccccc1)C=CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWLFGFDTGPLHKG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -4.008 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.378 |
| Synonyms | 1'',2''-Dehydrocyclokievitone, 3-(2,4-Dihydroxyphenyl)-2,3-dihydro-5-hydroxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9CI, 3-(2,4-Dihydroxyphenyl)-2,3-dihydro-5-hydroxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9ci, 1'',2''-dehydrocyclokievitone, cyclokievitone |
| Substituent Name | 8-prenylated isoflavanone, Pyranoisoflavonoid, Hydroxyisoflavonoid, Isoflavanol, Pyranochromene, 2,2-dimethyl-1-benzopyran, Chromone, 1-benzopyran, Benzopyran, Chromane, Aryl alkyl ketone, Aryl ketone, Resorcinol, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Vinylogous acid, Ketone, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cC=CC, cO, cOC |
| Compound Name | Cyclokievitone |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.504958061538462 |
| Inchi | InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-8,13,21-23H,9H2,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2OCC(C3=O)C4=C(C=C(C=C4)O)O)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 8-prenylated isoflavanones |
| 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 Phaseolus Coccineus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phaseolus Lunatus (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tadehagi Triquetrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Vigna Mungo (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Source_db:fooddb_chem_all