GLYCYRRHIZIN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 6FO62043WK
EPA CompTox DTXSID8047006

Structure

InChI Key LPLVUJXQOOQHMX-QWBHMCJMSA-N
Smiles CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChI
InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H62O16
Molecular Weight 822.94
AlogP 2.25
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 7.0
Polar Surface Area 267.04
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 58.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A1
- - - - 39
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1B Cytochrome P450 1B1
- - - - 10.5
Enzyme Oxidoreductase
8-10 3-29.5 - - 63.2
Enzyme
8-10 3-29.5 - - 10.5
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 28.7-90.9
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Dengue virus 2
- - - - 70.5
Homo sapiens
1-10 0.4-18.6 - - 10.5-90.9
Human herpesvirus 4
- - - - 27.4-100
Mus musculus
8 3-29.5 - - -10.81-20.3

Related Entries

Cross References

Resources Reference
ChEBI 15939
ChEMBL CHEMBL441687
DrugBank DB13751
DrugCentral 1325
FDA SRS 6FO62043WK
Guide to Pharmacology 4688
PubChem 14982
SureChEMBL SCHEMBL17684
ZINC ZINC000096015174
CONTENTS