Kuwanon B
PubChem CID: 44258295
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| Compound Synonyms | Kuwanon B, 62949-78-4, 5,7-dihydroxy-2-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methylbut-2-enyl)chromen-4-one, 5,7-Dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 5,7-Dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one, W6G66AGC62, CHEMBL5438675, CHEBI:169849, DTXSID801108792, HY-N8783, LMPK12110917, AKOS040760833, DA-49787, CS-0149054, G89020, 2-(2,2-Dimethyl-5-oxidanyl-chromen-6-yl)-3-(3-methylbut-2-enyl)-5,7-bis(oxidanyl)chromen-4-one, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-(3-methyl-2-buten-1-yl)-, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-(3-methyl-2-butenyl)-, 5,7-Dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI |
|---|---|
| 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 | CC1CC(C2CCC3CCCCC3C2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCccoccc6=O))cO)ccc6)O)))))))cccccc6O))C=CCO6)C)C)))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC3OCCCC3C2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methylbut-2-enyl)chromen-4-one |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc3c(c2)C=CCO3)oc2ccccc12 |
| Inchi Key | GHYDRKXFHRBWGZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 5,7-Dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci, kuwanon b |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Kuwanon B |
| Kingdom | Organic compounds |
| Exact Mass | 420.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H24O6/c1-13(2)5-6-17-23(29)21-18(27)11-14(26)12-20(21)30-24(17)16-7-8-19-15(22(16)28)9-10-25(3,4)31-19/h5,7-12,26-28H,6H2,1-4H3 |
| Smiles | CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C4=C(C=C3)OC(C=C4)(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 flavones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729