IMPPAT Phytochemical information: 
Luteochrome
Luteochrome
Summary

SMILES: C/C(=C\C=C\C=C(\C=C\C=C(/C1C=C2C(O1)(C)CCCC2(C)C)\C)/C)/C=C/C=C(/C=C/C12OC2(C)CCCC1(C)C)\C
InChI: InChI=1S/C40H56O2/c1-30(19-13-20-32(3)23-28-40-37(7,8)25-16-27-39(40,10)42-40)17-11-12-18-31(2)21-14-22-33(4)34-29-35-36(5,6)24-15-26-38(35,9)41-34/h11-14,17-23,28-29,34H,15-16,24-27H2,1-10H3/b12-11+,19-13+,21-14+,28-23+,30-17+,31-18+,32-20+,33-22-
InChIKey: HSOIPJLINDKQOV-USSGTKPGSA-N
DeepSMILES: C/C=C\C=C\C=C\C=C\C=C/CC=CCO5)C)CCCC6C)C)))))))))\C)))))/C))))))/C=C/C=C/C=C/COC3C)CCCC7C)C))))))))))\C
Scaffold Graph/Node/Bond level: C(C=CC=CC=CC=CC12CCCCC1O2)=CC=CC=CC=CC1C=C2CCCCC2O1
Scaffold Graph/Node level: C(CCCCCCCCC12CCCCC1O2)CCCCCCCC1CC2CCCCC2O1
Scaffold Graph level: C(CCCCCCCCC12CCCCC1C2)CCCCCCCC1CC2CCCCC2C1
Functional groups: C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1(C)OC1(C)C; CC=C(C)C; COC
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, β-β)
Synonymous chemical names:
luteochrome (5,6:5',6'-tetrahydro-β,β-carotene)
External chemical identifiers:
CID:CID_101687866
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Luteochrome
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 568.89
Log P RDKit 11.03
Topological polar surface area (Å2) RDKit 21.76
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 40
Number of heavy atoms RDKit 42
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.1
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 18
Number of sp3 hybridized carbon atoms RDKit 22
Shape complexity RDKit 0.55
Number of rotatable bonds RDKit 9
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 4
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
Luteochrome
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 Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.156702
Luteochrome
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.85
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.25
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