icariside II   Click here for help

GtoPdb Ligand ID: 10686

Synonyms: baohuoside I
Comment: Icariside II (ICS II) is a phosphodiesterase 5 (PDE 5) inhibitor.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 5
Rotatable bonds 6
Topological polar surface area 159.05
Molecular weight 514.18
XLogP 4.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
Isomeric SMILES COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
InChI InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1
InChI Key NGMYNFJANBHLKA-LVKFHIPRSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Synonyms Click here for help
baohuoside I
Database Links Click here for help
CAS Registry No. 113558-15-9
GtoPdb PubChem SID 404859133
PubChem CID 5488822
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