OUABAIN

Search structure
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 5ACL011P69

Structure
InChI Key LPMXVESGRSUGHW-HBYQJFLCSA-N
Smile C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
InChI
InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H44O12
Molecular Weight 584.66
AlogP -1.51
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 4.0
Polar Surface Area 206.6
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 41.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 472805
ChEMBL CHEMBL222863
DrugBank DB01092
DrugCentral 2004
EPA CompTox DTXSID0043765
FDA SRS 5ACL011P69
Human Metabolome Database HMDB15224
Guide to Pharmacology 4826
KEGG C01443
PDB OBN
PharmGKB PA163522138
PubChem 6364534
SureChEMBL SCHEMBL15433
ZINC ZINC000008143614
ChEBI 472805
ChEMBL CHEMBL1889436
DrugBank DB01092
EPA CompTox DTXSID7040730
FDA SRS 5ACL011P69
Human Metabolome Database HMDB15224
PDB OBN
PubChem 6364534
SureChEMBL SCHEMBL15433
CONTENTS