ICARIIN

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Synonyms
Status
Molecule Category Free-form
UNII VNM47R2QSQ

Structure

InChI Key TZJALUIVHRYQQB-XLRXWWTNSA-N
Smiles COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
InChI
InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H40O15
Molecular Weight 676.67
AlogP 0.07
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 9.0
Polar Surface Area 238.2
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 48.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Phosphodiesterase Phosphodiesterase 6 Phosphodiesterase 6C
- - - - 45
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 126.78-212.53
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 126.78-212.53
Homo sapiens
- - - - 45

Related Entries

Cross References

Resources Reference
ChEBI 78420
ChEMBL CHEMBL553204
DrugBank DB12052
FDA SRS VNM47R2QSQ
KEGG C17555
PubChem 5318997
SureChEMBL SCHEMBL312615
ZINC ZINC000003960893
CONTENTS