IMPPAT Phytochemical information: 
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Summary

SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
InChI: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKey: MBMBGCFOFBJSGT-KUBAVDMBSA-N
DeepSMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC=O)O
Functional groups: C/C=C\C; CC(=O)O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty acids and conjugates
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty Acids and Conjugates
NP Classifier Class: Unsaturated fatty acids
Synonymous chemical names:
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External chemical identifiers:
CID:CID_445580; ChEMBL:CHEMBL367149; ChEBI:CHEBI:28125; ZINC:ZINC000004474564; FDASRS:ZAD9OKH9JC; SureChEMBL:SCHEMBL19577; Molport-003-932-890
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
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Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 328.5
Log P RDKit 6.55
Topological polar surface area (Å2) RDKit 37.3
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 22
Number of heavy atoms RDKit 24
Number of heteroatoms RDKit 2
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 13
Number of sp3 hybridized carbon atoms RDKit 9
Shape complexity RDKit 0.41
Number of rotatable bonds RDKit 14
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
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 0
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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 1
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.367079
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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 Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.83
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
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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_001461ENSG00000186350RXRA6256BindingDB, ChEMBL, NPASS
TAR_EXP_000285ENSG00000137869CYP19A11588BindingDB, ChEMBL, NPASS
TAR_EXP_000223ENSG00000154611PSMA8143471ChEMBL, NPASS
TAR_EXP_000174ENSG00000222028PSMB11122706ChEMBL, NPASS
TAR_EXP_001278ENSG00000205220PSMB105699ChEMBL, NPASS
TAR_EXP_000996ENSG00000153234NR4A24929ChEMBL
TAR_EXP_001663ENSG00000162607USP17398ChEMBL, NPASS
TAR_EXP_001261ENSG00000100567PSMA35684ChEMBL, NPASS
TAR_EXP_001753ENSG00000137752CASP1834BindingDB
TAR_EXP_001810ENSG00000067955CBFB865NPASS
TAR_EXP_000095ENSG00000224143EHMT210919ChEMBL, NPASS
TAR_EXP_001260ENSG00000106588PSMA25683ChEMBL, NPASS
TAR_EXP_001259ENSG00000129084PSMA15682ChEMBL, NPASS
TAR_EXP_001206ENSG00000042088TDP155775NPASS
TAR_EXP_001171ENSG00000132170PPARG5468ChEMBL, NPASS
TAR_EXP_000299ENSG00000162881OXER1165140BindingDB, ChEMBL, NPASS
TAR_EXP_001665ENSG00000111424VDR7421ChEMBL, NPASS
TAR_EXP_000411ENSG00000165092ALDH1A1216ChEMBL, NPASS
TAR_EXP_001273ENSG00000100804PSMB55693ChEMBL, NPASS
TAR_EXP_000628ENSG00000126266FFAR12864ChEMBL, NPASS
TAR_EXP_001262ENSG00000041357PSMA45685ChEMBL, NPASS
TAR_EXP_001059ENSG00000122008POLK51426NPASS
TAR_EXP_001263ENSG00000143106PSMA55686ChEMBL, NPASS
TAR_EXP_000853ENSG00000276155MAPT4137ChEMBL, NPASS
TAR_EXP_000695ENSG00000123358NR4A13164ChEMBL
TAR_EXP_001264ENSG00000100902PSMA65687ChEMBL, NPASS
TAR_EXP_001265ENSG00000101182PSMA75688ChEMBL, NPASS
TAR_EXP_001266ENSG00000008018PSMB15689ChEMBL, NPASS
TAR_EXP_000608ENSG00000115419GLS2744NPASS
TAR_EXP_001267ENSG00000126067PSMB25690ChEMBL, NPASS
TAR_EXP_001270ENSG00000159377PSMB45692ChEMBL, NPASS
TAR_EXP_001274ENSG00000142507PSMB65694ChEMBL, NPASS
TAR_EXP_001275ENSG00000136930PSMB75695ChEMBL, NPASS
TAR_EXP_001276ENSG00000235715PSMB85696ChEMBL, NPASS
TAR_EXP_001277ENSG00000239836PSMB95698ChEMBL, NPASS
TAR_EXP_001269ENSG00000277791PSMB35691ChEMBL, NPASS
TAR_EXP_001031ENSG00000112312GMNN51053NPASS