Cajanone
PubChem CID: 325518
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| Compound Synonyms | CAJANONE, MHB9Z7D6GS, 63006-48-4, UNII-MHB9Z7D6GS, NSC294409, 2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 7-(2,4-dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl)-7,8-dihydro-5-hydroxy-2,2-dimethyl-, 7-(2,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl)-7,8-dihydro-5-hydroxy-2,2-dimethyl-2H,6H-benzo(1,2-b:5,4-b')dipyran-6-one, 7-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one, CHEMBL1968439, CHEBI:175382, DTXSID301104133, LMPK12050495, NSC-294409, NCI60_002437, DB-296707, 7-(2,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl)-5-hydroxy-2,2-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one, 7-[2,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-7,8-dihydro-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-ba(2)]dipyran-6-one, 7-[2,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl ]-7,8-dihydro-5-hydroxy-2,2-dimethyl-2h,6h-benzo[1,2-b:5,4-b']dipyran-6-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)CCC2CC3CCCCC3CC21 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | CC=CCcccccc6O)))O))CCOccC6=O))cO)ccc6)OCC=C6))C)C))))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Description | Constituent of Cajanus cajan (pigeon pea). Cajanone is found in pigeon pea and pulses. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O6 |
| Scaffold Graph Node Bond Level | O=C1c2cc3c(cc2OCC1c1ccccc1)OCC=C3 |
| Inchi Key | BAKSOIVZFARRJC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 7-[2,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl]-7,8-dihydro-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 9CI, 7-[2,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl]-7,8-dihydro-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 9ci, Agavesaponin e, Agaveside e, Agavoside e, cajanone |
| Substituent Name | 3'-prenylated isoflavanone, 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(C)C, cC(C)=O, cC=CC, cO, cOC |
| Compound Name | Cajanone |
| Kingdom | Organic compounds |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| 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/C25H26O6/c1-13(2)5-6-14-9-16(19(27)10-18(14)26)17-12-30-21-11-20-15(7-8-25(3,4)31-20)23(28)22(21)24(17)29/h5,7-11,17,26-28H,6,12H2,1-4H3 |
| Smiles | CC(=CCC1=CC(=C(C=C1O)O)C2COC3=C(C2=O)C(=C4C=CC(OC4=C3)(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3'-prenylated isoflavanones |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cajanus Cajan (Plant) Rel Props:Source_db:fooddb_chem_all