Mulberranol
PubChem CID: 71438979
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| Compound Synonyms | Mulberranol, 62393-99-1, CHEMBL4592493, CHEBI:175532, DTXSID801102237, DB-325571, 5H-Furo[3,2-g][1]benzopyran-5-one, 7-(2,4-dihydroxyphenyl)-2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-6-(3-methyl-2-butenyl)-, 7-(2,4-DIHYDROXYPHENYL)-2,3-DIHYDRO-4-HYDROXY-2-(1-HYDROXY-1-METHYLETHYL)-6-(3-METHYL-2-BUTENYL)-5H-FURO[3,2-G][1]BENZOPYRAN-5-ONE, 7-(2,4-dihydroxyphenyl)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-2,3-dihydrouro[3,2-g]chromen-5-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC3CCCC3CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCccoccc6=O))cO)ccc6)OCC5)CO)C)C))))))))))cccccc6O)))O)))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC3OCCC3CC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 7-(2,4-dihydroxyphenyl)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-5-one |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc3c(cc12)CCO3 |
| Inchi Key | FMKONXHUEWRDEL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | Myricanone, mulberranol |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, c=O, cO, cOC, coc |
| Compound Name | Mulberranol |
| Kingdom | Organic compounds |
| Exact Mass | 438.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 438.5 |
| 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/C25H26O7/c1-12(2)5-7-15-22(28)21-19(32-24(15)14-8-6-13(26)9-17(14)27)11-18-16(23(21)29)10-20(31-18)25(3,4)30/h5-6,8-9,11,20,26-27,29-30H,7,10H2,1-4H3 |
| Smiles | CC(=CCC1=C(OC2=CC3=C(CC(O3)C(C)(C)O)C(=C2C1=O)O)C4=C(C=C(C=C4)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 6-prenylated flavones |
| Np Classifier Superclass | Flavonoids |
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