HOLACANTHONE


Synonyms	Holacanthone Holocanthone
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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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

Assay Description	Organism	Bioactivity
Antiamoebic activity against Entamoeba histolytica	Entamoeba histolytica	0.162 ug.mL-1
Ratio of mortality to compound consumption in Reticulitermes flavipes at 5.5 ug/disk after 10 days	Reticulitermes flavipes	0.7
Antitermitic activity against Reticulitermes flavipes assessed as mortality at 5.5 ug/disk after 10 days by no-choice paper disk assay	Reticulitermes flavipes	24.0 %
Antifeedant activity against Reticulitermes flavipes assessed as compound consumption at 5.5 ug/disk after 10 days by no-choice paper disk assay	Reticulitermes flavipes	34.0 %
Antifeedant activity against Reticulitermes flavipes assessed as feeding inhibition at 2.7 ug/disk after 3 days by choice paper disk assay	Reticulitermes flavipes	39.36 %
Antifeedant activity against Reticulitermes flavipes assessed as feeding inhibition after 3 days by choice paper disk assay	Reticulitermes flavipes	1000.0 ppm

Cross References

Resources	Reference
ChEMBL	CHEMBL519243
PubChem	11743733

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).