4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 3-(2,4-dihydroxyphenyl)-2,3,9,10-tetrahydro-5,9-dihydroxy-8,8-dimethyl-
PubChem CID: 131752226
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| Compound Synonyms | Cyclokievitone hydrate, 104363-15-7, 4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 3-(2,4-dihydroxyphenyl)-2,3,9,10-tetrahydro-5,9-dihydroxy-8,8-dimethyl-, 4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 3-(2,4-dihydroxyphenyl)-2,3,9,10-tetrahydro-5,9-dihydroxy-8,8-dimethyl-, CHEBI:175781, DTXSID501107888, 3-(2,4-dihydroxyphenyl)-5,9-dihydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one, 4H,8H-Benzo[1,2-b:3,4-ba(2)]dipyran-4-one, 3-(2,4-dihydroxyphenyl)-2,3,9,10-tetrahydro-5,9-dihydroxy-8,8-dimethyl- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12 |
| Np Classifier Class | Isoflavanones, Isoflavones |
| Deep Smiles | Occcccc6)O))CCOccC6=O))cO)ccc6CCO)CO6)C)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Phaseolus mungo (black gram). Cyclokievitone hydrate is found in pulses, lima bean, and gram bean. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2,4-dihydroxyphenyl)-5,9-dihydroxy-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O7 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3c(c2OCC1c1ccccc1)CCCO3 |
| Inchi Key | YBSZKJGFDYIZGI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | Cyclokievitone hydrate, cyclokievitone hydrate |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | 4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 3-(2,4-dihydroxyphenyl)-2,3,9,10-tetrahydro-5,9-dihydroxy-8,8-dimethyl- |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O7/c1-20(2)16(24)6-11-15(27-20)7-14(23)17-18(25)12(8-26-19(11)17)10-4-3-9(21)5-13(10)22/h3-5,7,12,16,21-24H,6,8H2,1-2H3 |
| Smiles | CC1(C(CC2=C(O1)C=C(C3=C2OCC(C3=O)C4=C(C=C(C=C4)O)O)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Lunatus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vigna Mungo (Plant) Rel Props:Source_db:fooddb_chem_all