OLEANDRIN

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: II95UDU7I4

Structure
InChI Key QWTDCDSWAVIWER-VSBFTHSSSA-N
Smile CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[C@H]5C[C@H](O)[C@@H](O)[C@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1
InChI
InChI=1S/C31H46O9/c1-16-28(35)23(33)13-26(38-16)40-20-7-9-29(3)19(12-20)5-6-22-21(29)8-10-30(4)27(18-11-25(34)37-15-18)24(39-17(2)32)14-31(22,30)36/h11,16,19-24,26-28,33,35-36H,5-10,12-15H2,1-4H3/t16-,19+,20-,21-,22+,23-,24-,26-,27-,28-,29-,30+,31-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H48O9
Molecular Weight 576.73
AlogP 3.68
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 120.75
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 41.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 25
Enzyme Transferase
- - - - 11.04
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -39.77--3.43
Membrane receptor
- 120 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 111.51
Transporter Primary active transporter P-type ATPase Sodium potassium ATPase
- - - - 25
Unclassified protein
- - - - 25

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Lung Neoplasms 1 D008175 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 59030
ChEMBL CHEMBL4285883
DrugBank DB12843
DrugCentral 3399
FDA SRS II95UDU7I4
PubChem 11541511
SureChEMBL SCHEMBL25049
ZINC ZINC000008214621
CONTENTS