LUTEOLIN 6-C-(6'-O-TRANS-CAFFEOYLGLUCOSIDE)

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Molecule Category Free-form
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 IHBVMUCQCZEAPW-JFAIZOFHSA-N
Smiles O[C@@H]1[C@@H](O)[C@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@H](OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)[C@H]1O
InChI
InChI=1S/C30H26O15/c31-14-9-19(36)23-20(10-14)43-28(13-3-5-16(33)18(35)8-13)29(25(23)39)45-30-27(41)26(40)24(38)21(44-30)11-42-22(37)6-2-12-1-4-15(32)17(34)7-12/h1-10,21,24,26-27,30-36,38,40-41H,11H2/b6-2+/t21-,24-,26+,27-,30+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H26O15
Molecular Weight 626.52
AlogP 1.73
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 8.0
Polar Surface Area 253.12
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 45.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 13.4 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 13.4 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263318
PubChem 76315831
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