Dihydromorelloflavone
PubChem CID: 11467081
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| Compound Synonyms | Dihydromorelloflavone, CHEMBL63792, CHEBI:176047, 3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one, 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCCC2C1C(C)C2CCCCC2CC1C1CCCCC1 |
| Np Classifier Class | Flavanones |
| Deep Smiles | Occcccc6))COcccO)ccc6C=O)C%10ccO)cccc6OCCC6=O)))cccccc6)O))O)))))))))O))))))))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Garcinia morella (batuan). Dihydromorelloflavone is found in herbs and spices and fruits. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCCC2C1C(O)C2CCCCC2OC1C1CCCCC1 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 968.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P21964, P22309, P0DMM9 |
| Iupac Name | 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Biflavonoids and polyflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H22O11 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2c1cccc2C1C(=O)c2ccccc2OC1c1ccccc1 |
| Inchi Key | IMIXFUXOSFSXPC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | Dihydromorelloflavone, GB 2a, dihydromorelloflavone |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Dihydromorelloflavone |
| Kingdom | Organic compounds |
| Exact Mass | 558.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 558.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H22O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-10,22,27,29,31-37H,11H2 |
| Smiles | C1C(OC2=C(C(=CC(=C2C1=O)O)O)C3C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC(=C(C=C6)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Reference:ISBN:9788172363178; ISBN:9788185042084