PAEONIFLORIN

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Synonyms
Status
Molecule Category Free-form
UNII 21AIQ4EV64

Structure

InChI Key YKRGDOXKVOZESV-QYDSDWLYSA-N
Smiles C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@@H]3C[C@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI
InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13+,14-,15+,16-,18+,19-,20+,21+,22-,23-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H28O11
Molecular Weight 480.47
AlogP -1.36
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 164.37
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 101.83-109.48
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 101.83-109.48
Mus musculus
- - - - 66.7-100.3

Cross References

Resources Reference
ChEMBL CHEMBL1078549
FDA SRS 21AIQ4EV64
ZINC ZINC000101324555
CONTENTS