Hydroxywighteone
PubChem CID: 5378945
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| Compound Synonyms | Hydroxywighteone, Glabrisoflavone, 5,7,4'-Trihydroxy-6-(3-hydroxymethyl-2-butenyl)isoflavone, 5,7-dihydroxy-6-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-(4-hydroxyphenyl)chromen-4-one, 5,7,4'-Trihydroxy-6-[3-(hydroxymethyl)but-2-enyl]isoflavone, 5,7-Dihydroxy-6-[4-hydroxy-3-methyl-2-butenyl]-3-(4-hydroxyphenyl)-4H-chromen-4-one, 5,7,4'-Trihydroxy-6-(3-(hydroxymethyl)but-2-enyl)isoflavone, 5,7-dihydroxy-6-((E)-4-hydroxy-3-methylbut-2-enyl)-3-(4-hydroxyphenyl)chromen-4-one, 5,7-Dihydroxy-6-(4-hydroxy-3-methyl-2-butenyl)-3-(4-hydroxyphenyl)-4H-chromen-4-one, CHEMBL1086439, LMPK12050195, (e)-5,7,4'-trihydroxy-6-(3-hydroxymethyl-2-butenyl)isoflavone, 104691-87-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OC/C=C/CccO)cccc6O))c=O)cco6))cccccc6))O))))))))))))))/C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-6-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-(4-hydroxyphenyl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Inchi Key | AROTXIUFXQZGLT-BIIKFXOESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (e)-5,7,4'-trihydroxy-6-(3-hydroxymethyl-)-2-buten isoflavone(glabrisoflavone, (e)-5,7,4'-trihydroxy-6-(3-hydroxymethyl-2-butenyl)isoflavone (glabrisoflavone), glabrisoflavone |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CO, c=O, cO, coc |
| Compound Name | Hydroxywighteone |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H18O6/c1-11(9-21)2-7-14-16(23)8-17-18(19(14)24)20(25)15(10-26-17)12-3-5-13(22)6-4-12/h2-6,8,10,21-24H,7,9H2,1H3/b11-2+ |
| Smiles | C/C(=C\CC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)/CO |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11696898