HOLACANTHONE

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Synonyms
Molecule Category Free-form
UNII 1W45S57JD6
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 OFHVBIQKCNMHKC-ISEFROCLSA-N
Smiles C[C@H]1[C@@H](O)[C@@]2(O)OC[C@@]34[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]23)C)OC(=O)[C@H](OC(=O)C)[C@@H]14
InChI
InChI=1S/C22H28O9/c1-8-5-12(24)17(26)20(4)11(8)6-13-21-7-29-22(28,19(20)21)16(25)9(2)14(21)15(18(27)31-13)30-10(3)23/h5,9,11,13-17,19,25-26,28H,6-7H2,1-4H3/t9-,11+,13-,14-,15-,16-,17-,19-,20-,21+,22-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H28O9
Molecular Weight 436.45
AlogP -0.5
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 139.59
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 31.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Reticulitermes flavipes
- - - - 39.36

Cross References

Resources Reference
ChEMBL CHEMBL519243
FDA SRS 1W45S57JD6
PubChem 11743733
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