Molecule

Indirubin

AlkaPlorer ID: AK302443

Synonym: 3-(1,3-Dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-2H-indol-2-one, Δ2,3'-Biindoline-2',3-dione, Couroupitine B, Indigo red, Indigopurpurin, C.I. 75790, NSC 105327

IUPAC Name: 2-(2-hydroxy-1H-indol-3-yl)indol-3-one

Structure

SMILES: O=C1/C(=C2\C(O)=NC3=CC=CC=C23)NC2=CC=CC=C12

InChI: InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13+

InChIKey: CRDNMYFJWFXOCH-BUHFOSPRSA-N

Reference

Novel Indole S,O-Bisdesmoside, Calanthoside, the Precursor Glycoside of Tryptanthrin, Indirubin, and Isatin, with Increasing Skin Blood Flow Promoting Effects, from Two Calanthe Species (Orchidaceae).

CAS: 479-41-4

LOTUS: LTS0210157

SuperNatural Ⅲ: SN0053399-01

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Malassezia furfur	Malassezia	Malasseziaceae	Malasseziales	Malasseziomycetes	Basidiomycota	Fungi	Eukaryota
None	Isatis	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Hexaplex trunculus	Hexaplex	Muricidae	Neogastropoda	Gastropoda	Mollusca	Metazoa	Eukaryota
Isatis tinctoria	Isatis	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Polygonum	Polygonaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Schizophyllum commune	Schizophyllum	Schizophyllaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 262.26800000000003

TPSA？: 61.69

MolLogP？: 3.3077000000000014

Number of H-Donors: 2

Number of H-Acceptors: 3

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Histone deacetylase 6	Inhibition	-7.59	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	60.61	%	10.6019/CHEMBL4808148
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	19.63	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	19952.62	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	20000.0	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	0.14	%	10.6019/CHEMBL4495565