Cajaflavanone
PubChem CID: 42607935
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| Compound Synonyms | cajaflavanone, (S)-Cajaflavanone, CHEBI:175259, LMPK12140306, 5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | CC=CCccOCC)C)C=Cc6ccc%10O))C=O)CCO6)cccccc6))O)))))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Flavonoids |
| Description | Constituent of Cajanus cajan (pigeon pea). (S)-Cajaflavanone is found in pigeon pea and pulses. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O5 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1 |
| Inchi Key | TXWYWZHIUMRYOS-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | cajaflavanone |
| Substituent Name | 6-prenylated flavanone, Pyranoflavonoid, Hydroxyflavonoid, Flavanone, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, Pyranochromene, 2,2-dimethyl-1-benzopyran, Chromone, 1-benzopyran, Benzopyran, Chromane, Aryl alkyl ketone, Aryl ketone, 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 | Cajaflavanone |
| Kingdom | Organic compounds |
| Exact Mass | 406.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.5 |
| 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/C25H26O5/c1-14(2)5-10-17-22(28)21-19(27)13-20(15-6-8-16(26)9-7-15)29-24(21)18-11-12-25(3,4)30-23(17)18/h5-9,11-12,20,26,28H,10,13H2,1-4H3 |
| Smiles | CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC(CC2=O)C4=CC=C(C=C4)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 6-prenylated flavanones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cajanus Cajan (Plant) Rel Props:Source_db:fooddb_chem_all