2-(12-HYDROXY-9-(3-HYDROXY-3-(2-HYDROXYPHENYL)ACRYLOYL)-10,11-DIMETHOXY-3-(METHOXYCARBONYL)-1-OXO-1H-NAPHTHO[2,3-G]ISOCHROMEN-8-YL)ACETIC ACID

/static/temp/default.svg Search structure
Molecule Category Free-form
UNII UE3QVK518U
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key GGEDVBUCHDZLTH-MOSHPQCFSA-N
Smiles COC(=O)C1=Cc2cc3cc4cc(CC(=O)O)c(C(=O)\C=C(/O)\c5ccccc5O)c(OC)c4c(OC)c3c(O)c2C(=O)O1
InChI
InChI=1S/C32H24O12/c1-41-29-24(21(35)13-20(34)18-6-4-5-7-19(18)33)17(12-23(36)37)10-15-8-14-9-16-11-22(31(39)43-3)44-32(40)26(16)28(38)25(14)30(42-2)27(15)29/h4-11,13,33-34,38H,12H2,1-3H3,(H,36,37)/b20-13-

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H24O12
Molecular Weight 600.53
AlogP 3.76
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 186.11
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 44.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 1.29 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 1.29 - - -

Cross References

Resources Reference
CAS NUMBER 37577-75-6
ChEMBL CHEMBL2261578
FDA SRS UE3QVK518U
PDB T8B
PubChem 5458199
SureChEMBL SCHEMBL11023994
CONTENTS