CANRENOATE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 87UG89VA9K

Structure
InChI Key PBKZPPIHUVSDNM-WNHSNXHDSA-N
Smile C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)CCC(=O)O
InChI
InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H30O4
Molecular Weight 358.48
AlogP 3.89
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 74.6
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
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Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 50156
ChEMBL CHEMBL1616951
DrugBank DB09015
DrugCentral 477
EPA CompTox DTXSID5022726
FDA SRS 87UG89VA9K
PubChem 656615
SureChEMBL SCHEMBL636758
ZINC ZINC000003938750
CONTENTS