IMPPAT Phytochemical information: 
Morin
Morin
Summary

SMILES: Oc1ccc(c(c1)O)c1oc2cc(O)cc(c2c(=O)c1O)O
InChI: InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
InChIKey: YXOLAZRVSSWPPT-UHFFFAOYSA-N
DeepSMILES: Occcccc6)O))cocccO)ccc6c=O)c%10O))))O
Scaffold Graph/Node/Bond level: O=c1cc(-c2ccccc2)oc2ccccc12
Scaffold Graph/Node level: OC1CC(C2CCCCC2)OC2CCCCC12
Scaffold Graph level: CC1CC(C2CCCCC2)CC2CCCCC12
Functional groups: cO; coc; c=O
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: Flavonols
Synonymous chemical names:
Morin, morin (3,5,7,2'-4'pentahydroxyflavone), morin
External chemical identifiers:
CID:CID_5281670; ChEMBL:CHEMBL28626; ChEBI:CHEBI:75092; ZINC:ZINC000003881558; FDASRS:8NFQ3F76WR; SureChEMBL:SCHEMBL19984; MolPort-001-742-584
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Morin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 302.24
Log P RDKit 1.99
Topological polar surface area (Å2) RDKit 131.36
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 5
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 22
Number of heteroatoms RDKit 7
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 15
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 3
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 3
Morin
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
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 Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.464146
Morin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.05
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No
Morin
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_000491ENSG00000186318BACE123621BindingDB, ChEMBL, NPASS
TAR_EXP_000433ENSG00000168496FEN12237ChEMBL, NPASS
TAR_EXP_000428ENSG00000165140FBP12203ChEMBL, NPASS
TAR_EXP_000411ENSG00000165092ALDH1A1216NPASS
TAR_EXP_000402ENSG00000064655EYA22139ChEMBL, NPASS
TAR_EXP_000397ENSG00000140009ESR22100NPASS
TAR_EXP_001686ENSG00000167434CA4762BindingDB
TAR_EXP_000324ENSG00000184845DRD11812NPASS
TAR_EXP_000280ENSG00000160868CYP3A41576NPASS
TAR_EXP_000273ENSG00000138109CYP2C91559ChEMBL, NPASS
TAR_EXP_000234ENSG00000230700CSNK2B1460ChEMBL, NPASS
TAR_EXP_000232ENSG00000070770CSNK2A21459ChEMBL, NPASS
TAR_EXP_000368ENSG00000235067TUBB203068ChEMBL
TAR_EXP_000290ENSG00000196730DAPK11612BindingDB, ChEMBL, NPASS
TAR_EXP_000603ENSG00000124767GLO12739ChEMBL, NPASS
TAR_EXP_000519ENSG00000171298GAA2548ChEMBL, NPASS
TAR_EXP_000572ENSG00000108773KAT2A2648NPASS
TAR_EXP_000231ENSG00000101266CSNK2A11457ChEMBL, NPASS
TAR_EXP_000616ENSG00000111700SLCO1B328234ChEMBL, NPASS
TAR_EXP_000619ENSG00000254598CSNK2A3283106ChEMBL, NPASS
TAR_EXP_001680ENSG00000176105YES17525BindingDB, ChEMBL, NPASS
TAR_EXP_001678ENSG00000158125XDH7498BindingDB, ChEMBL, NPASS
TAR_EXP_001663ENSG00000162607USP17398ChEMBL, NPASS
TAR_EXP_001640ENSG00000137267TUBB2A7280ChEMBL
TAR_EXP_001638ENSG00000198033TUBA3C7278ChEMBL
TAR_EXP_001637ENSG00000127824TUBA4A7277ChEMBL
TAR_EXP_001633ENSG00000128311TST7263ChEMBL, NPASS
TAR_EXP_001621ENSG00000141510TP537157NPASS
TAR_EXP_000503ENSG00000161905ALOX15246NPASS
TAR_EXP_000222ENSG00000112062MAPK141432BindingDB
TAR_EXP_001737ENSG00000145391SETD780854ChEMBL, NPASS
TAR_EXP_001684ENSG00000104267CA2760BindingDB
TAR_EXP_000004ENSG00000094631HDAC610013ChEMBL
TAR_EXP_000016ENSG00000254986DPP310072BindingDB
TAR_EXP_000048ENSG00000123416TUBA1B10376ChEMBL
TAR_EXP_000049ENSG00000258947TUBB310381ChEMBL
TAR_EXP_000050ENSG00000104833TUBB4A10382ChEMBL
TAR_EXP_000051ENSG00000188229TUBB4B10383ChEMBL
TAR_EXP_000061ENSG00000134538SLCO1B110599ChEMBL, NPASS
TAR_EXP_000095ENSG00000224143EHMT210919ChEMBL, NPASS
TAR_EXP_000097ENSG00000108468CBX110951ChEMBL, NPASS
TAR_EXP_000119ENSG00000101751POLI11201ChEMBL, NPASS
TAR_EXP_000126ENSG00000292120TUBA3E112714ChEMBL
TAR_EXP_000132ENSG00000137491SLCO2B111309ChEMBL, NPASS
TAR_EXP_000161ENSG00000197891SLC22A12116085BindingDB, ChEMBL, NPASS
TAR_EXP_000182ENSG00000023839ABCC21244ChEMBL, NPASS
TAR_EXP_000214ENSG00000282608ADORA3140BindingDB, ChEMBL, NPASS
TAR_EXP_001906ENSG00000118777ABCG29429BindingDB, ChEMBL, NPASS
TAR_EXP_001885ENSG00000178999AURKB9212BindingDB
TAR_EXP_001868ENSG00000036672USP29099NPASS
TAR_EXP_001810ENSG00000067955CBFB865NPASS
TAR_EXP_001782ENSG00000167553TUBA1C84790ChEMBL
TAR_EXP_001776ENSG00000176014TUBB684617ChEMBL, NPASS
TAR_EXP_001764ENSG00000165806CASP7840NPASS
TAR_EXP_001753ENSG00000137752CASP1834NPASS
TAR_EXP_001738ENSG00000101162TUBB181027ChEMBL
TAR_EXP_001619ENSG00000131747TOP2A7153ChEMBL, NPASS
TAR_EXP_001716ENSG00000140718FTO79068BindingDB, ChEMBL
TAR_EXP_001704ENSG00000167552TUBA1A7846ChEMBL
TAR_EXP_001683ENSG00000133742CA1759BindingDB
TAR_EXP_001607ENSG00000090534THPO7066NPASS
TAR_EXP_001280ENSG00000198074AKR1B1057016ChEMBL
TAR_EXP_000860ENSG00000152601MBNL14154NPASS
TAR_EXP_001106ENSG00000085563ABCB15243ChEMBL
TAR_EXP_001080ENSG00000152256PDK15163ChEMBL, NPASS
TAR_EXP_000749ENSG00000137285TUBB2B347733ChEMBL
TAR_EXP_000674ENSG00000123636BAZ2B29994ChEMBL, NPASS
TAR_EXP_000676ENSG00000072506HSD17B103028ChEMBL, NPASS
TAR_EXP_000968ENSG00000109320NFKB14790NPASS
TAR_EXP_000898ENSG00000103222ABCC14363ChEMBL, NPASS
TAR_EXP_000894ENSG00000103152MPG4350ChEMBL, NPASS
TAR_EXP_001119ENSG00000137193PIM15292ChEMBL, NPASS
TAR_EXP_000880ENSG00000118058KMT2A4297NPASS
TAR_EXP_000853ENSG00000276155MAPT4137ChEMBL, NPASS
TAR_EXP_000830ENSG00000105486LIG13978BindingDB, NPASS
TAR_EXP_000725ENSG00000115541HSPE13336ChEMBL, NPASS
TAR_EXP_000819ENSG00000235268KDM4E390245ChEMBL, NPASS
TAR_EXP_001584ENSG00000165025SYK6850BindingDB, ChEMBL, NPASS
TAR_EXP_000741ENSG00000121351IAPP3375ChEMBL
TAR_EXP_000798ENSG00000055118KCNH23757NPASS
TAR_EXP_000752ENSG00000142192APP351BindingDB, ChEMBL, NPASS
TAR_EXP_000864ENSG00000143384MCL14170BindingDB, ChEMBL, NPASS
TAR_EXP_001125ENSG00000127445PIN15300NPASS
TAR_EXP_001059ENSG00000122008POLK51426ChEMBL, NPASS
TAR_EXP_001150ENSG00000070501POLB5423ChEMBL, NPASS
TAR_EXP_000701ENSG00000164120HPGD3248NPASS
TAR_EXP_001139ENSG00000166851PLK15347BindingDB, ChEMBL, NPASS
TAR_EXP_000706ENSG00000291796APEX1328ChEMBL, NPASS
TAR_EXP_001485ENSG00000197299BLM641NPASS
TAR_EXP_001366ENSG00000117152RGS45999NPASS
TAR_EXP_001360ENSG00000004700RECQL5965ChEMBL, NPASS
TAR_EXP_001326ENSG00000105426PTPRS5802ChEMBL, NPASS
TAR_EXP_000748ENSG00000261456TUBB8347688ChEMBL
TAR_EXP_001238ENSG00000109339MAPK105602BindingDB
TAR_EXP_001206ENSG00000042088TDP155775NPASS
TAR_EXP_001175ENSG00000091542ALKBH554890ChEMBL
TAR_EXP_000724ENSG00000144381HSPD13329ChEMBL, NPASS
TAR_EXP_001173ENSG00000196199MPHOSPH854737ChEMBL, NPASS
TAR_EXP_001151ENSG00000170734POLH5429ChEMBL, NPASS
TAR_EXP_000626ENSG00000178623GPR352859BindingDB, ChEMBL, NPASS