Muningin
PubChem CID: 252471
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| Compound Synonyms | Muningin, 479-83-4, 6-hydroxy-3-(4-hydroxyphenyl)-5,7-dimethoxy-4H-chromen-4-one, NSC-74436, 6,4'-Dihydroxy-5,7-dimethoxyisoflavone, NSC74436, 4',6-Dihydroxy-5,7-dimethoxyisoflavone, Spectrum3_001145, Spectrum4_001995, BSPBio_002669, KBioGR_002557, CHEMBL484038, KBio3_002169, DTXSID90291243, LMPK12050389, NCGC00178540-01, BRD-K69654927-001-01-5, 6-Hydroxy-3-(4-hydroxyphenyl)-5,7-dimethoxy-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COccO)cOC))ccc6c=O)cco6))cccccc6))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-3-(4-hydroxyphenyl)-5,7-dimethoxychromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Inchi Key | KVSCSPAYYVSPTI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | muningin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Muningin |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H14O6/c1-21-13-7-12-14(17(22-2)16(13)20)15(19)11(8-23-12)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 |
| Smiles | COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788172362140; ISBN:9788185042145