IMPPAT Phytochemical information: 
Lycopene
Lycopene
Summary

SMILES: C/C(=CC=CC=C(C=CC=C(C=CC=C(CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)C)C
InChI: InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
InChIKey: OAIJSZIZWZSQBC-GYZMGTAESA-N
DeepSMILES: C/C=CC=CC=CC=CC=CC=CC=CCCC=CC)C)))))/C)))))/C)))))/C))))))/C=C/C=C/C=C/C=C/CCC=CC)C)))))C)))))C
Functional groups: C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(/C)C; CC=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Tetraterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Carotenoids (C40)
NP Classifier Class: Carotenoids (C40, Ψ-Ψ)
Synonymous chemical names:
lycopene, lycopene (responsible for the red colour), lycopene, all-trans
External chemical identifiers:
CID:446925; ChEMBL:CHEMBL501174; ChEBI:15948; ZINC:ZINC000008214943; FDASRS:SB0N2N0WV6; SureChEMBL:SCHEMBL20158; MolPort-001-790-546
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Lycopene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 536.89
Log P RDKit 12.94
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 40
Number of heavy atoms RDKit 40
Number of heteroatoms RDKit 0
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 26
Number of sp3 hybridized carbon atoms RDKit 14
Shape complexity RDKit 0.35
Number of rotatable bonds RDKit 16
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
Lycopene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
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 0.1359
Lycopene
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -10.69
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 1.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes
Lycopene
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000013034NME1800
ENSP00000248071KLF2800
ENSP00000260227MMP7800
ENSP00000263317NOX4800
ENSP00000264951XRN1768
ENSP00000267163RB1721
ENSP00000270202AKT1758
ENSP00000282561GJA1818
ENSP00000287820PPARG816
ENSP00000302665IGF1882
ENSP00000307235EIF2AK3800
ENSP00000311032CASP3822
ENSP00000328777EFNA5900
ENSP00000337915CYP3A4700
ENSP00000343040HMGB1700
ENSP00000350314BCO2877
ENSP00000353483MAPK8838
ENSP00000361021PTEN818
ENSP00000361405MMP9822
ENSP00000363868ABCA1800
ENSP00000400175RHOA800
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.