IMPPAT Phytochemical information: 
Mutatoxanthin
Mutatoxanthin
Summary

SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C1C=C2C(O1)(C)CC(CC2(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)CC(CC1(C)C)O)\C
InChI: InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+
InChIKey: IFYMEZNJCAQUME-OMSIYMKDSA-N
DeepSMILES: C/C=C\C=C\C=C\C=C\C=C\CC=CCO5)C)CCCC6C)C)))O)))))))/C)))))/C))))))/C=C/C=C/C=C/C=CC)CCCC6C)C)))O)))))))\C
Scaffold Graph/Node/Bond level: C(C=CC=CC=CC=CC1C=C2CCCCC2O1)=CC=CC=CC=CC1=CCCCC1
Scaffold Graph/Node level: C(CCCCCCCCC1CC2CCCCC2O1)CCCCCCCC1CCCCC1
Scaffold Graph level: C(CCCCCCCCC1CC2CCCCC2C1)CCCCCCCC1CCCCC1
Functional groups: CC(=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; COC; CO
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:
Mutatoxanthin, mutatoxanthin
External chemical identifiers:
CID:CID_5376325; SureChEMBL:SCHEMBL2958237
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Mutatoxanthin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 584.89
Log P RDKit 9.76
Topological polar surface area (Å2) RDKit 49.69
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 40
Number of heavy atoms RDKit 43
Number of heteroatoms RDKit 3
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 20
Number of sp3 hybridized carbon atoms RDKit 20
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 9
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
Mutatoxanthin
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 0.209465
Mutatoxanthin
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
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 -5.71
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