CHOLESTEROL

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Synonyms
Status
Molecule Category Free-form
UNII 97C5T2UQ7J
EPA CompTox DTXSID3022401

Structure

InChI Key HVYWMOMLDIMFJA-DPAQBDIFSA-N
Smiles CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H46O
Molecular Weight 386.66
AlogP 7.39
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- - - - 3.3
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group F Nuclear hormone receptor subfamily 1 group F member 3
20-418 - - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 95.51-100.02
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - - 3.3
Cricetulus griseus
- - - - 95.51-100.02
Homo sapiens
20-418 - - - -
Mycobacterium tuberculosis H37Rv
- - - - 13-57

Related Entries

Cross References

Resources Reference
ChEBI 16113
ChEMBL CHEMBL112570
DrugBank DB04540
FDA SRS 97C5T2UQ7J
Human Metabolome Database HMDB0000067
Guide to Pharmacology 2718
KEGG C00187
PDB CLR
PubChem 5997
SureChEMBL SCHEMBL2156
ZINC ZINC000003875383
CONTENTS