LUTEIN

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Synonyms
Status
Molecule Category Free-form
UNII X72A60C9MT
EPA CompTox DTXSID8046749

Structure

InChI Key KBPHJBAIARWVSC-RGZFRNHPSA-N
Smiles CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
InChI
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H56O2
Molecular Weight 568.89
AlogP 10.4
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 40.46
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 42.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- - - - 89.7

Related Entries

Cross References

Resources Reference
ChEBI 28838
ChEMBL CHEMBL173929
DrugBank DB00137
DrugCentral 4145
FDA SRS X72A60C9MT
KEGG C08601
PubChem 5281243
SureChEMBL SCHEMBL19342
ZINC ZINC000008221225
CONTENTS