Morusinol
PubChem CID: 5481968
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| Compound Synonyms | Morusinol, 62949-93-3, Oxydihydromorusin, Oxydihydromorusi, 2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one, IA6I4SG21V, CHEMBL1719948, Oxyhydromorusin, 2-(2,4-Dihydroxy-phenyl)-5-hydroxy-3-(3-hydroxy-3-methyl-butyl)-8,8-dimethyl-8H-benzo(1,2-b:4,3-b')dipyran-4-one, 2-(2,4-Dihydroxy-phenyl)-5-hydroxy-3-(3-hydroxy-3-methyl-butyl)-8,8-dimethyl-8H-benzo[1,2-b:4,3-b']dipyran-4-one, 2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-pyrano[2,3-f]chromen-4-one, 2-(2,4-DIHYDROXYPHENYL)-5-HYDROXY-3-(3-HYDROXY-3-METHYLBUTYL)-8,8-DIMETHYLPYRANO(2,3-H)CHROMEN-4-ONE, UNII-IA6I4SG21V, MLS000697725, SCHEMBL5918073, DTXSID80212149, CHEBI:175531, HMS2267M17, HY-N2299, BDBM50343138, LMPK12110919, AKOS032948831, FS-8902, NCGC00247530-01, DA-65616, SMR000470983, CS-0019626, C17868, B0005-190275, 2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methyl-butyl)-8,8-dimethyl-pyrano[2,3-h]chromen-4-one, 2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9CI, 4H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-4-ONE, 2-(2,4-DIHYDROXYPHENYL)-5-HYDROXY-3-(3-HYDROXY-3-METHYLBUTYL)-8,8-DIMETHYL- |
|---|---|
| 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)CC2C1CCC1CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | Occcccc6)O))coccC=CCOc6ccc%10c=O)c%14CCCO)C)C)))))))O)))))C)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, O75164, P56817, P84022, Q8IUX4, O75874, O75496, Q99700, P43220, Q13526, P06276, P22303, Q9NUW8, Q13148, n.a. |
| Iupac Name | 2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT740, NPT439, NPT204 |
| Xlogp | 4.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AFOKZNPZDXHDHD-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.32 |
| Logs | -3.724 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 3.275 |
| Synonyms | Oxyhydromorusin, 2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9ci, Oxydihydromorusin, morusinol, oxydihydromorusin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Morusinol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.121551200000001 |
| Inchi | InChI=1S/C25H26O7/c1-24(2,30)9-7-16-21(29)20-18(28)12-19-15(8-10-25(3,4)32-19)23(20)31-22(16)14-6-5-13(26)11-17(14)27/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)CCC(C)(C)O)C4=C(C=C(C=C4)O)O)O)C |
| Nring | 4.0 |
| 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:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morus Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all