Diphyllin

Representations & DB's id
ChEBI:	CHEBI:4645
ChEMBL:	CHEMBL221190
PubChem:	100492
IUPAC:	9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
Standard InChI:	InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3
Standard InChI Key:	VMEJANRODATDOF-UHFFFAOYSA-N
SMILES:	COc1cc2c(c3ccc4c(c3)OCO4)c3C(=O)OCc3c(c2cc1OC)O

Molecular propeties
AlogP:	3.63
Hydrogen bonds acceptors:	7
Hydrogen bonds donors:	1
Rotatable bonds:	3
Number of rings:	5
Molecular Weight:	380.09
Topological polar surface area:	83.4
Number of aromatic rings:	3
Fsp3:	0.19
Number of carbons:	21

Plant sources

Activity Type	Activity Value	Target Name	UniProt ID
Potency	8912.5 nM	Prelamin-A/C	P02545
Potency	35481.3 nM	Lysine-specific demethylase 4D-like	B2RXH2
Potency	2238.7 nM	Huntingtin	P42858
Potency	35481.3 nM	Aldehyde dehydrogenase 1A1	P00352
Potency	31622.8 nM	15-hydroxyprostaglandin dehydrogenase [NAD+]	P15428
Potency	10000 nM	Neuropeptide S receptor	Q6W5P4
Potency	29092.9 nM	Nuclear factor erythroid 2-related factor 2	Q16236
Potency	12589.3 nM	Arachidonate 15-lipoxygenase, type II	O15296
Potency	29092.9 nM	ATPase family AAA domain-containing protein 5	Q96QE3
Potency	9200 nM	Geminin	O75496
IC50	962 nM	Photoreceptor-specific nuclear receptor	Q9Y5X4
Potency	23109.3 nM	Geminin	O75496
Potency	501.2 nM	Ataxin-2	Q99700
Potency	7943.3 nM	Glucagon-like peptide 1 receptor	P43220
Potency	3981.1 nM	Breast cancer type 1 susceptibility protein	P38398
Potency	11220.2 nM	Guanine nucleotide-binding protein G(s), subunit alpha	P63092
Potency	5011.9 nM	Glycoprotein hormones alpha chain	P01215