IMPPAT Phytochemical information: 
Spermine
Spermine
Summary

SMILES: NCCCNCCCCNCCCN
InChI: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
DeepSMILES: NCCCNCCCCNCCCN
Functional groups: CN; CNC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic nitrogen compounds
ClassyFire Class: Organonitrogen compounds
ClassyFire Subclass: Amines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Ornithine alkaloids
NP Classifier Class: Polyamines
Synonymous chemical names:
spermine, Spermine
External chemical identifiers:
CID:CID_1103; ChEMBL:CHEMBL23194; ChEBI:CHEBI:15746; ZINC:ZINC000001532734; FDASRS:2FZ7Y3VOQX; SureChEMBL:SCHEMBL14965; MolPort-003-850-274
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Spermine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 202.35
Log P RDKit -0.36
Topological polar surface area (Å2) RDKit 76.1
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 4
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 0
Number of sp3 hybridized carbon atoms RDKit 10
Shape complexity RDKit 1
Number of rotatable bonds RDKit 11
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
Spermine
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 Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.345281
Spermine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -8.31
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
Spermine
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_001806ENSG00000131471AOC38639ChEMBL, NPASS
TAR_EXP_000997ENSG00000104904OAZ14946ChEMBL, NPASS
TAR_EXP_000880ENSG00000118058KMT2A4297NPASS
TAR_EXP_000852ENSG00000069535MAOB4129ChEMBL, NPASS
TAR_EXP_000851ENSG00000189221MAOA4128ChEMBL, NPASS
TAR_EXP_000998ENSG00000115758ODC14953ChEMBL
TAR_EXP_001757ENSG00000164305CASP3836ChEMBL
TAR_EXP_001541ENSG00000197208SLC22A46583ChEMBL
TAR_EXP_001686ENSG00000167434CA4762BindingDB, ChEMBL, NPASS
TAR_EXP_001685ENSG00000164879CA3761BindingDB, NPASS
TAR_EXP_001684ENSG00000104267CA2760BindingDB, ChEMBL, NPASS
TAR_EXP_001683ENSG00000133742CA1759BindingDB, NPASS
TAR_EXP_001651ENSG00000177889UBE2N7334BindingDB
TAR_EXP_001206ENSG00000042088TDP155775NPASS
TAR_EXP_001360ENSG00000004700RECQL5965NPASS
TAR_EXP_001155ENSG00000088826SMOX54498ChEMBL
TAR_EXP_001810ENSG00000067955CBFB865NPASS
TAR_EXP_000706ENSG00000291796APEX1328NPASS
TAR_EXP_001688ENSG00000131686CA6765ChEMBL, NPASS
TAR_EXP_001756ENSG00000106144CASP2835BindingDB, ChEMBL, NPASS
TAR_EXP_001691ENSG00000074410CA12771BindingDB, ChEMBL, NPASS
TAR_EXP_001690ENSG00000107159CA9768BindingDB, ChEMBL, NPASS
TAR_EXP_001689ENSG00000168748CA7766BindingDB, ChEMBL, NPASS
TAR_EXP_000095ENSG00000224143EHMT210919ChEMBL, NPASS
TAR_EXP_000122ENSG00000169239CA5B11238BindingDB, ChEMBL, NPASS
TAR_EXP_000263ENSG00000140505CYP1A21544NPASS
TAR_EXP_000271ENSG00000165841CYP2C191557ChEMBL, NPASS
TAR_EXP_000324ENSG00000184845DRD11812ChEMBL, NPASS
TAR_EXP_000412ENSG00000124491F13A12162ChEMBL
TAR_EXP_000492ENSG00000118298CA1423632BindingDB, ChEMBL, NPASS
TAR_EXP_000503ENSG00000161905ALOX15246NPASS
TAR_EXP_001687ENSG00000174990CA5A763BindingDB, ChEMBL, NPASS
TAR_EXP_000504ENSG00000179593ALOX15B247NPASS
TAR_EXP_000640ENSG00000183454GRIN2A2903ChEMBL, NPASS
TAR_EXP_000641ENSG00000273079GRIN2B2904BindingDB, NPASS
TAR_EXP_000676ENSG00000072506HSD17B103028NPASS
TAR_EXP_001607ENSG00000090534THPO7066NPASS
TAR_EXP_000752ENSG00000142192APP351ChEMBL
TAR_EXP_000639ENSG00000176884GRIN12902ChEMBL
TAR_EXP_001619ENSG00000131747TOP2A7153NPASS