Heteroflavanone B
PubChem CID: 42608026
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Heteroflavanone B, 5-Hydroxy-2',4',6',7-tetramethoxy-8-prenylflavanone, 5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one, CHEBI:169821, LMPK12140479, 8-(gamma,gamma-dimethylallyl)5-hydroxy-7,2',4',6'-tetramethoxyflavanone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccOC))ccc6CCC=O)ccO6)cCC=CC)C))))ccc6O)))OC))))))))))OC |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Description | Constituent of the root bark of Artocarpus heterophyllus (jackfruit). Heteroflavanone B is found in jackfruit and fruits. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H28O7 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Inchi Key | CQHDMUSZBYPHBO-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | 5-Hydroxy-2',4',6',7-tetramethoxy-8-prenylflavanone, Heteroflavanone B, heteroflavanone b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | Heteroflavanone B |
| Kingdom | Organic compounds |
| Exact Mass | 428.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 428.5 |
| 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/C24H28O7/c1-13(2)7-8-15-18(28-4)11-16(25)22-17(26)12-21(31-24(15)22)23-19(29-5)9-14(27-3)10-20(23)30-6/h7,9-11,21,25H,8,12H2,1-6H3 |
| Smiles | CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=C(C=C(C=C3OC)OC)OC)O)OC)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 8-prenylated flavanones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:fooddb_chem_all