IMPPAT Phytochemical information: 
Apo-3-lycopenal

Apo-3-lycopenal
Summary

SMILES: O=C/C(=C/C=C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(/CCC=C(C)C)\C)/C)/C)/C)/C
InChI: InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)19-12-21-29(6)20-11-18-26(3)15-8-9-16-27(4)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,21-12+,22-13+,26-15+,27-16-,28-19-,29-20+,30-23+
InChIKey: AQXFMDSHWVVBIM-CUKPWAEMSA-N
DeepSMILES: O=C/C=C/C=C/C=C\C=C\C=C\C=C\C=C\C=C\C=C/CCC=CC)C)))))\C)))))/C)))))/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=O; CC=C(C)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Apocarotenoids
NP Classifier Class: Apocarotenoids (C30, Ψ-Ψ)|Apocarotenoids (Ψ-)
Synonymous chemical names:
8'-apo-lycopenal (8'-apo-ψ-caroten-8'-al)
External chemical identifiers:
CID:CID_131752513; ZINC:ZINC000013371267
Chemical structure download


Apo-3-lycopenal
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 416.65
Log P RDKit 8.89
Topological polar surface area (Å2) RDKit 17.07
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 31
Number of heteroatoms RDKit 1
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 21
Number of sp3 hybridized carbon atoms RDKit 9
Shape complexity RDKit 0.3
Number of rotatable bonds RDKit 12
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


Apo-3-lycopenal
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.13


Apo-3-lycopenal
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 -5.58
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