IMPPAT Phytochemical information: 
Morusin
Morusin
Summary

SMILES: CC(=CCc1c(oc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C)c1ccc(cc1O)O)C
InChI: InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3
InChIKey: XFFOMNJIDRDDLQ-UHFFFAOYSA-N
DeepSMILES: CC=CCccoccc6=O))cO)ccc6C=CCO6)C)C)))))))))))cccccc6O)))O)))))))))C
Scaffold Graph/Node/Bond level: O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3
Scaffold Graph/Node level: OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12
Scaffold Graph level: CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12
Functional groups: CC=C(C)C; coc; c=O; cO; cC=CC; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: Flavones
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavones
Synonymous chemical names:
Morusin, morusin, Mulberrochromene, mulberrochromene
External chemical identifiers:
CID:CID_5281671; ChEMBL:CHEMBL464006; ChEBI:CHEBI:7005; ZINC:ZINC000005195808; FDASRS:T4VGD5NP9B; SureChEMBL:SCHEMBL2562778; MolPort-001-741-197
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Morusin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 420.46
Log P RDKit 5.27
Topological polar surface area (Å2) RDKit 100.13
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 25
Number of heavy atoms RDKit 31
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 19
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.24
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
Morusin
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.499284
Morusin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.95
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
Morusin
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_001125ENSG00000127445PIN15300NPASS
TAR_EXP_001317ENSG00000127947PTPN125782ChEMBL, NPASS
TAR_EXP_001343ENSG00000114200BCHE590BindingDB, ChEMBL, NPASS
TAR_EXP_001300ENSG00000160801PTH1R5745NPASS
TAR_EXP_001468ENSG00000204842ATXN26311NPASS
TAR_EXP_001299ENSG00000073756PTGS25743BindingDB, ChEMBL, NPASS
TAR_EXP_001298ENSG00000095303PTGS15742ChEMBL, NPASS
TAR_EXP_001508ENSG00000117394SLC2A16513ChEMBL, NPASS
TAR_EXP_001551ENSG00000145335SNCA6622NPASS
TAR_EXP_001568ENSG00000168610STAT36774ChEMBL
TAR_EXP_001923ENSG00000066135KDM4A9682NPASS
TAR_EXP_001206ENSG00000042088TDP155775ChEMBL, NPASS
TAR_EXP_001306ENSG00000196396PTPN15770BindingDB, ChEMBL, NPASS
TAR_EXP_000564ENSG00000134242PTPN2226191ChEMBL, NPASS
TAR_EXP_000348ENSG00000146648EGFR1956ChEMBL
TAR_EXP_001061ENSG00000113448PDE4D5144ChEMBL, NPASS
TAR_EXP_000966ENSG00000116044NFE2L24780NPASS
TAR_EXP_000433ENSG00000168496FEN12237NPASS
TAR_EXP_000475ENSG00000120948TARDBP23435NPASS
TAR_EXP_000491ENSG00000186318BACE123621BindingDB, ChEMBL, NPASS
TAR_EXP_000499ENSG00000108839ALOX12239BindingDB, ChEMBL, NPASS
TAR_EXP_000500ENSG00000275565ALOX5240BindingDB, ChEMBL, NPASS
TAR_EXP_000053ENSG00000079337RAPGEF310411NPASS
TAR_EXP_000604ENSG00000112164GLP1R2740NPASS
TAR_EXP_000614ENSG00000087460GNAS2778NPASS
TAR_EXP_000747ENSG00000138413IDH13417NPASS
TAR_EXP_000845ENSG00000166949SMAD34088NPASS
TAR_EXP_000881ENSG00000087085ACHE43BindingDB, ChEMBL, NPASS