Structure

InChI Key BHQCQFFYRZLCQQ-OELDTZBJSA-N
Smile C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
InChI
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H40O5
Molecular Weight 408.58
AlogP 3.45
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 97.99
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 29.0

Pharmacology

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Non-alcoholic Fatty Liver Disease 3 D065626 ClinicalTrials
Non-alcoholic Fatty Liver Disease 3 D065626 ClinicalTrials
Fatty Liver 2 D005234 ClinicalTrials
Lipodystrophy, Familial Partial 2 D052496 ClinicalTrials
Barrett Esophagus 2 D001471 ClinicalTrials
Liver Cirrhosis, Biliary 2 D008105 ClinicalTrials
Diarrhea 2 D003967 ClinicalTrials
Obesity 1 D009765 ClinicalTrials
Cholestasis 1 D002779 ClinicalTrials
Smith-Lemli-Opitz Syndrome 1 D019082 ClinicalTrials

Related Entries

MCS

Scaffolds

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Gastrointestinal disorders
18.34
Investigations
14.03
General disorders and administration site conditions
9.04
Respiratory, thoracic and mediastinal disorders
8.54
Infections and infestations
7.78
Nervous system disorders
7.1
Vascular disorders
5.07
Metabolism and nutrition disorders
4.9
Skin and subcutaneous tissue disorders
4.65
Hepatobiliary disorders
3.72
Injury, poisoning and procedural complications
3.55
Psychiatric disorders
2.45

Cross References

Resources Reference
CAS NUMBER 81-25-4
ChEBI 16359
ChEMBL CHEMBL205596
DrugBank DB02659
DrugCentral 3096
EPA CompTox DTXSID6040660
FDA SRS G1JO7801AE
Human Metabolome Database HMDB0000505
Guide to Pharmacology 609
KEGG C00695
PDB CHD
PharmGKB PA166160055
PubChem 221493
SureChEMBL SCHEMBL27461
ZINC ZINC000006858022