RHAMNETIN


Synonyms	NSC-19802
UNII	71803L5F4S
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	JGUZGNYPMHHYRK-UHFFFAOYSA-N
Smiles	COc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
InChI	InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H12O7
Molecular Weight	316.26
AlogP	1.86
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	116.45
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Inhibition of Avian myeloblastosis virus reverse transcriptase	Avian myeloblastosis virus	50.8 %
Antifeedant activity against fifth instar larvae of Spodoptera littoralis fed on compound-treated lettuce leaf at 10 ug/cm'2 by leaf-disk method	Spodoptera littoralis	71.0
Toxicity against Artemia salina (brine shrimp) after 24 hr	Artemia salina	None

Cross References

Resources	Reference
ChEMBL	CHEMBL312163
FDA SRS	71803L5F4S
PubChem	5281691
SureChEMBL	SCHEMBL555118
ZINC	ZINC03875620

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).