12-(4-HYDROXY-3-METHOXY-PHENYL)-9,9-DIMETHYL-8,9,10,12-TETRAHYDRO BENZO[A]XANTHENE-11-THIONE


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	WHLQDSPTJGYQME-UHFFFAOYSA-N
Smiles	COc1cc(ccc1O)C2C3=C(CC(C)(C)CC3=S)Oc4ccc5ccccc5c24
InChI	InChI=1S/C26H24O3S/c1-26(2)13-21-25(22(30)14-26)23(16-8-10-18(27)20(12-16)28-3)24-17-7-5-4-6-15(17)9-11-19(24)29-21/h4-12,23,27H,13-14H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H24O3S
Molecular Weight	416.53
AlogP	5.82
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	70.78
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	30.0

Assay Description	Organism	Bioactivity
Inhibition of soil urease assessed as urea-N level at 1% compound level measured after 9 hr	None	-6.0 %
Inhibition of soil urease assessed as urea-N level at 1% compound level measured after 27 hr	None	12.0 %
Insect growth regulatory activity against Spodoptera litura third-instar larvae assessed as growth inhibition index at 0.1% measured after 24 hr post compound treatment by leaf-dip method	Spodoptera litura	30.0 %
Insect growth regulatory activity against Spodoptera litura third-instar larvae assessed as normal adult level at 0.1% measured after 24 hr post compound treatment by leaf-dip method	Spodoptera litura	70.0 %
Insect growth regulatory activity against Spodoptera litura third-instar larvae assessed as abnormal or dead larva level at 0.1% measured after 24 hr post compound treatment by leaf-dip method	Spodoptera litura	0.0 %
Insect growth regulatory activity against Spodoptera litura third-instar larvae assessed as abnormal pupa or dead pupa level at 0.1% measured after 24 hr post compound treatment by leaf-dip method	Spodoptera litura	20.0 %
Insect growth regulatory activity against Spodoptera litura third-instar larvae assessed as mortality at 0.1% measured after 24 hr post compound treatment by leaf-dip method	Spodoptera litura	10.0 %
Insecticidal activity against Spodoptera litura third-instar larvae fed on 0.1% compound pre-treated castor leaves assessed as mortality after 24 hr post compound treatment by feeding method	Spodoptera litura	10.0 %
Insecticidal activity against Spodoptera litura third-instar larvae exposed to 0.1% compound on ventral side of larvae assessed as mortality after 24 hr post compound treatment by contact method	Spodoptera litura	0.0 %
Antifungal activity against Alternaria porri by food poison technique	Alternaria porri	432.85 ug ml-1
Antifungal activity against Fusarium oxysporum by food poison technique	Fusarium oxysporum	438.39 ug ml-1
Antifungal activity against Athelia rolfsii by food poison technique	Athelia rolfsii	670.34 ug ml-1
Antifungal activity against Rhizoctonia bataticola by food poison technique	Rhizoctonia bataticola	566.75 ug ml-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2253371
PubChem	71540811

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).