Ononin

Representations & DB's id
ChEBI:	CHEBI:7775
ChEMBL:	CHEMBL465980
PubChem:	442813
IUPAC:	3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Standard InChI:	InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
Standard InChI Key:	MGJLSBDCWOSMHL-MIUGBVLSSA-N
SMILES:	OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O

Molecular propeties
AlogP:	0.65
Hydrogen bonds acceptors:	9
Hydrogen bonds donors:	4
Rotatable bonds:	5
Number of rings:	4
Molecular Weight:	430.13
Topological polar surface area:	135
Number of aromatic rings:	3
Fsp3:	0.318
Number of carbons:	22

Plant sources

Activity Type	Activity Value	Target Name	UniProt ID
Potency	1584.9 nM	Ras-related protein Rab-9A	P51151
Potency	1584.9 nM	Niemann-Pick C1 protein	O15118
Potency	18356.4 nM	Nuclear factor erythroid 2-related factor 2	Q16236
Potency	18356.4 nM	Nuclear factor erythroid 2-related factor 2	Q16236
Potency	10000 nM	Cellular tumor antigen p53	P04637
Potency	22387.2 nM	Cellular tumor antigen p53	P04637
Potency	6510.4 nM	ATPase family AAA domain-containing protein 5	Q96QE3
Potency	8196.1 nM	ATPase family AAA domain-containing protein 5	Q96QE3
Potency	7304.8 nM	ATPase family AAA domain-containing protein 5	Q96QE3
Potency	6510.4 nM	ATPase family AAA domain-containing protein 5	Q96QE3
Others	52.3 %	Aldose reductase	P15121
Potency	2909.3 nM	Cellular tumor antigen p53	P04637
Potency	2818.4 nM	Breast cancer type 1 susceptibility protein	P38398
Potency	2511.9 nM	Breast cancer type 1 susceptibility protein	P38398
Kd	120 nM	Interleukin-2	P60568