ISOQUERCETIN

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Search structure


Synonyms	Contigoside B NSC-407304
UNII	6HN2PC637T
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	OVSQVDMCBVZWGM-QSOFNFLRSA-N
Smiles	OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H20O12
Molecular Weight	464.38
AlogP	-0.3
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	4.0
Polar Surface Area	206.59
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	33.0

Assay Description	Organism	Bioactivity	Reference
Phytotoxic activity against Sinapis alba assessed as inhibition of hypocotyl growth at 22 +/-2 degC after 72 hr	Sinapis alba	9565000.0 nM
Phytotoxic activity against Plantago lanceolata assessed as inhibition of hypocotyl growth at 22 +/-2 degC after 72 hr	Plantago lanceolata	37145000.0 nM
Phytotoxic activity against Lolium perenne (perennial ryegrass) assessed as inhibition of hypocotyl growth at 22 +/-2 degC after 72 hr	Lolium perenne	33800000.0 nM
Phytotoxic activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of hypocotyl growth at 22 +/-2 degC after 72 hr	Echinochloa crus-galli	35160000.0 nM
Phytotoxic activity against Sinapis alba assessed as inhibition of root growth at 22 +/-2 degC after 72 hr	Sinapis alba	5914000.0 nM
Phytotoxic activity against Plantago lanceolata assessed as inhibition of root growth at 22 +/-2 degC after 72 hr	Plantago lanceolata	54550000.0 nM
Phytotoxic activity against Lolium perenne (perennial ryegrass) assessed as inhibition of root growth at 22 +/-2 degC after 72 hr	Lolium perenne	90100000.0 nM
Phytotoxic activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root growth at 22 +/-2 degC after 72 hr	Echinochloa crus-galli	89120000.0 nM
Hepatoprotective activity against CCL4-induced toxicity in human HuH7 cells assessed as increase in GSH level at 10 to 1000 ug/ml incubated for 1 hr prior to CCL4-challenge measured after 2 hrs relative to control	Homo sapiens	None
Hepatoprotective activity against CCL4-induced toxicity in human HuH7 cells assessed as increase in superoxide dismutase activity at 10 to 1000 ug/ml incubated for 1 hr prior to CCL4-challenge measured after 2 hrs relative to control	Homo sapiens	None
Hepatoprotective activity against CCL4-induced toxicity in human HuH7 cells assessed as decrease in alanine transaminase level at 10 to 1000 ug/ml incubated for 1 hr prior to CCL4-challenge measured after 2 hrs relative to control	Homo sapiens	None
Hepatoprotective activity against CCL4-induced toxicity in human HuH7 cells assessed as decrease in aspartate aminotransferase level at 10 to 1000 ug/ml incubated for 1 hr prior to CCL4-challenge measured after 2 hrs relative to control	Homo sapiens	None
Antioxidant activity assessed as DPPH free radical scavenging activity at 20 uM after 30 min by UV-vis spectrophotometric analysis relative to propyl gallate	None	71.8 %

Cross References

Resources	Reference
ChEMBL	CHEMBL250450
FDA SRS	6HN2PC637T
PubChem	5280804
SureChEMBL	SCHEMBL181306

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).