Kanzonol R
PubChem CID: 131753027
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| Compound Synonyms | Kanzonol R, CHEBI:175772, 2',7-Dihydroxy-4',5-dimethoxy-3'-prenylisoflavan, (3R)-7,2'-Dihydroxy-5,4'-dimethoxy-3'-prenylisoflavan, 3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methoxy-3,4-dihydro-2H-chromen-7-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | COcccccc6CC=CC)C)))))O))CCOccC6)cOC))ccc6)O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Description | Constituent of Glycyrrhiza glabra (licorice). Kanzonol R is found in tea and herbs and spices. |
| Scaffold Graph Node Level | C1CCC(C2COC3CCCCC3C2)CC1 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-methoxy-3,4-dihydro-2H-chromen-7-ol |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated isoflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H26O5 |
| Scaffold Graph Node Bond Level | c1ccc(C2COc3ccccc3C2)cc1 |
| Inchi Key | RRBCXJUMJUPDST-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | (3R)-7,2'-Dihydroxy-5,4'-dimethoxy-3'-prenylisoflavan, 2',7-Dihydroxy-4',5-dimethoxy-3'-prenylisoflavan, Kanzonol R, kanzonol r |
| Substituent Name | 5-methoxyisoflavonoid-skeleton, Hydroxyisoflavonoid, Isoflavanol, Isoflavan, 1-benzopyran, Methoxyphenol, Benzopyran, Chromane, Methoxybenzene, Phenol ether, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cO, cOC |
| Compound Name | Kanzonol R |
| Kingdom | Organic compounds |
| Exact Mass | 370.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| 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 |
| Inchi | InChI=1S/C22H26O5/c1-13(2)5-6-17-19(25-3)8-7-16(22(17)24)14-9-18-20(26-4)10-15(23)11-21(18)27-12-14/h5,7-8,10-11,14,23-24H,6,9,12H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C=C(C=C3OC)O)OC2)OC)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 5-O-methylated isoflavonoids |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776