IMPPAT Phytochemical information: 
Embelin
Embelin
Summary

SMILES: CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O
InChI: InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
InChIKey: IRSFLDGTOHBADP-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCC=CO)C=O)C=CC6=O))O
Scaffold Graph/Node/Bond level: O=C1C=CC(=O)C=C1
Scaffold Graph/Node level: OC1CCC(O)CC1
Scaffold Graph level: CC1CCC(C)CC1
Functional groups: CC1=C(O)C(=O)C=C(O)C1=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Aromatic polyketides
NP Classifier Class: Benzoquinones
Synonymous chemical names:
embelic acid, embelin, Embelin
External chemical identifiers:
CID:CID_3218; ChEMBL:CHEMBL221137; ChEBI:CHEBI:4778; ZINC:ZINC000001531764; FDASRS:SHC6U8F5ER; SureChEMBL:SCHEMBL148744; MolPort-000-165-323
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Embelin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 294.39
Log P RDKit 4.31
Topological polar surface area (Å2) RDKit 74.6
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 17
Number of heavy atoms RDKit 21
Number of heteroatoms RDKit 4
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 6
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.65
Number of rotatable bonds RDKit 10
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
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 1
Embelin
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 Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.464743
Embelin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.85
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.25
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
Embelin
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_000814ENSG00000108424KPNB13837NPASS
TAR_EXP_000819ENSG00000235268KDM4E390245ChEMBL, NPASS
TAR_EXP_000845ENSG00000166949SMAD34088NPASS
TAR_EXP_000853ENSG00000276155MAPT4137ChEMBL, NPASS
TAR_EXP_001031ENSG00000112312GMNN51053NPASS
TAR_EXP_001059ENSG00000122008POLK51426NPASS
TAR_EXP_001125ENSG00000127445PIN15300ChEMBL, NPASS
TAR_EXP_001139ENSG00000166851PLK15347ChEMBL, NPASS
TAR_EXP_001142ENSG00000139572GPR8453831ChEMBL, NPASS
TAR_EXP_000426ENSG00000197629MPEG1219972ChEMBL, NPASS
TAR_EXP_000716ENSG00000101966XIAP331ChEMBL, NPASS
TAR_EXP_001621ENSG00000141510TP537157ChEMBL, NPASS
TAR_EXP_001663ENSG00000162607USP17398NPASS
TAR_EXP_001665ENSG00000111424VDR7421NPASS
TAR_EXP_001737ENSG00000145391SETD780854ChEMBL, NPASS
TAR_EXP_001833ENSG00000114166KAT2B8850BindingDB, ChEMBL, NPASS
TAR_EXP_001868ENSG00000036672USP29099NPASS
TAR_EXP_001914ENSG00000148344PTGES9536BindingDB, ChEMBL, NPASS
TAR_EXP_001923ENSG00000066135KDM4A9682ChEMBL, NPASS
TAR_EXP_001206ENSG00000042088TDP155775NPASS
TAR_EXP_001230ENSG00000100030MAPK15594NPASS
TAR_EXP_000880ENSG00000118058KMT2A4297NPASS
TAR_EXP_000701ENSG00000164120HPGD3248ChEMBL, NPASS
TAR_EXP_000433ENSG00000168496FEN12237NPASS
TAR_EXP_000411ENSG00000165092ALDH1A1216ChEMBL, NPASS
TAR_EXP_000369ENSG00000100393EP3002033ChEMBL, NPASS
TAR_EXP_000325ENSG00000149295DRD21813NPASS
TAR_EXP_000276ENSG00000272532CYP2D61565ChEMBL, NPASS
TAR_EXP_000273ENSG00000138109CYP2C91559ChEMBL, NPASS
TAR_EXP_000271ENSG00000165841CYP2C191557NPASS
TAR_EXP_000499ENSG00000108839ALOX12239ChEMBL, NPASS
TAR_EXP_000500ENSG00000275565ALOX5240BindingDB, ChEMBL, NPASS
TAR_EXP_000503ENSG00000161905ALOX15246ChEMBL, NPASS
TAR_EXP_000706ENSG00000291796APEX1328NPASS
TAR_EXP_000504ENSG00000179593ALOX15B247ChEMBL, NPASS
TAR_EXP_000119ENSG00000101751POLI11201NPASS
TAR_EXP_000616ENSG00000111700SLCO1B328234ChEMBL, NPASS
TAR_EXP_000097ENSG00000108468CBX110951NPASS
TAR_EXP_000061ENSG00000134538SLCO1B110599ChEMBL, NPASS
TAR_EXP_000057ENSG00000172977KAT510524ChEMBL, NPASS
TAR_EXP_000053ENSG00000079337RAPGEF310411NPASS
TAR_EXP_000017ENSG00000169371SNUPN10073NPASS
TAR_EXP_000004ENSG00000094631HDAC610013ChEMBL
TAR_EXP_000676ENSG00000072506HSD17B103028ChEMBL, NPASS
TAR_EXP_000608ENSG00000115419GLS2744NPASS