(+)-ALPHA-TOCOPHERYL SUCCINATE

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Synonyms
Molecule Category Free-form
UNII LU4B53JYVE
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key IELOKBJPULMYRW-NJQVLOCASA-N
Smiles CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)CCC(=O)O)c(C)c(C)c2O1
InChI
InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H54O5
Molecular Weight 530.78
AlogP 10.3
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 17.0
Polar Surface Area 72.83
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 38.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 52300-55000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL81421
FDA SRS LU4B53JYVE
PubChem 20353
SureChEMBL SCHEMBL134422
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