OBLONGANOSIDE A


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	XNXBBAVPDDPLJE-IUFVKNBISA-N
Smiles	CC1=C(C)[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H]6O[C@H](CO)OC[C@@]6(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O
InChI	InChI=1S/C38H58O10/c1-20-9-14-38(33(44)48-32-31(43)30(42)29(41)23(17-39)46-32)16-15-36(5)22(28(38)21(20)2)7-8-25-34(3)12-11-26-35(4,19-45-27(18-40)47-26)24(34)10-13-37(25,36)6/h7,23-32,39-43H,8-19H2,1-6H3/t23-,24-,25-,26+,27-,28+,29-,30+,31-,32+,34+,35+,36-,37-,38+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C38H58O10
Molecular Weight	674.86
AlogP	3.71
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	5.0
Polar Surface Area	155.13
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	48.0

Assay Description	Organism	Bioactivity
Antiviral activity against Tobacco mosaic virus (TMV) assessed as inhibition of viral replication after 48 hr by leaf disk method	Tobacco mosaic virus	7.4 ug.mL-1
Antiviral activity against Tobacco mosaic virus (TMV) assessed as inhibition of viral replication at 0.025 mg/ml after 48 hr by leaf disk method relative to control	Tobacco mosaic virus	10.1 %
Antiviral activity against Tobacco mosaic virus (TMV) assessed as inhibition of viral replication at 0.1 mg/ml after 48 hr by leaf disk method relative to control	Tobacco mosaic virus	61.9 %
Antiviral activity against Tobacco mosaic virus (TMV) assessed as inhibition of viral replication at 0.05 mg/ml after 48 hr by leaf disk method relative to control	Tobacco mosaic virus	30.1 %
Antiviral activity against Tobacco mosaic virus (TMV) assessed as inhibition of viral replication at 0.4 mg/ml after 48 hr by leaf disk method relative to control	Tobacco mosaic virus	87.3 %
Antiviral activity against Tobacco mosaic virus (TMV) assessed as inhibition of viral replication at 0.2 mg/ml after 48 hr by leaf disk method relative to control	Tobacco mosaic virus	80.3 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2269902

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).