THEAFLAVIN

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Synonyms
Molecule Category Free-form
UNII 1IA46M0D13
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 IPMYMEWFZKHGAX-ZKSIBHASSA-N
Smiles O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1C3=Cc4c(cc(O)c(O)c4C(=O)C(=C3)O)[C@H]5Oc6cc(O)cc(O)c6C[C@H]5O
InChI
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H24O12
Molecular Weight 564.49
AlogP 2.63
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 2.0
Polar Surface Area 217.59
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 41.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Miscellaneous ion channel Bcl-2 family
- - - 690 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 690 -

Cross References

Resources Reference
ChEMBL CHEMBL346119
FDA SRS 1IA46M0D13
PubChem 114777
SureChEMBL SCHEMBL19551
ZINC ZINC03978446
CONTENTS