Synonyms
Status
Molecule Category Free-form
ATC L01XX41
UNII LR24G6354G

Structure

InChI Key UFNVPOGXISZXJD-JBQZKEIOSA-N
Smiles C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
InChI
InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H59NO11
Molecular Weight 729.91
AlogP 3.44
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 146.39
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 52.0
Assay Description Organism Bioactivity Reference
Antiproliferative activity against human MES-SA cells assessed as growth inhibition Homo sapiens 1.66 nM
Antiproliferative activity against human DLD1 cells assessed as growth inhibition Homo sapiens 20.0 nM
Antiproliferative activity against human HCT15 cells assessed as growth inhibition Homo sapiens 204.0 nM
Cytotoxicity against human MES-SA cells Homo sapiens 1.66 nM
Cytotoxicity against human DLD1 cells Homo sapiens 20.0 nM
Cytotoxicity against human HCT15 cells Homo sapiens 204.0 nM

Cross References

Resources Reference
ChEBI 63587
ChEMBL CHEMBL1683590
DrugBank DB08871
DrugCentral 4171
FDA SRS LR24G6354G
Guide to Pharmacology 6813
PDB 6K9
PubChem 11354606
SureChEMBL SCHEMBL15783821
ZINC ZINC000169344691