Indigotine

Details

• Internal ID: 9820b9ba-294d-43e3-96f3-d708d61d1312
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles
• IUPAC Name: sodium;2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid
• SMILES (Canonical): C1=CC2=C(C=C1S(=O)(=O)O)C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)O)O.[Na+]
• SMILES (Isomeric): C1=CC2=C(C=C1S(=O)(=O)O)C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)O)O.[Na+]
• InChI: InChI=1S/C16H10N2O8S2.Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;/h1-6,17,19H,(H,21,22,23)(H,24,25,26);/q;+1
• InChI Key: GSFNWGKBQZDYCL-UHFFFAOYSA-N
• Popularity: 1,371 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₀N₂NaO₈S₂+
• Molecular Weight: 445.40 g/mol
• Exact Mass: 444.97762691 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: 0.00

Synonyms

• Indigotine
• Murabba
• Indigotine Lake
• Soluble Indigo
• Indocarmine F
• Indigotine B
• Indigotine I
• Indigotine N
• Intense Blue
• Indigotin I
• Indigotine IA
• Cilefa Blue R
• Indigo Carmine A
• Indigo Carmine X
• Grape Blue A
• Airedale Blue IN
• Acid Blue W
• HD Indigo Carmine
• Indigo Carmine AC
• Indigo Carmine BP
• Food Blue 2
• Indigotine Blue LZ
• Atul Indigo Carmine
• Soluble Indigo Blue
• Bucacid indigotine B
• Grape Blue A Geigy
• Maple Indigo Carmine
• Edicol Supra Blue X
• Amacid Brilliant Blue
• Indigo Carmine Powder
• Mitsui Indigo Carmine
• FD and C Blue 2
• Aniline Carmine powder
• Acid Leather Blue IC
• Dolkwal Indigo Carmine
• San-ei Indigo Carmine
• Usacert Blue No. 2
• Canacert Indigo Carmine
• Hexacert Blue No. 2
• Indigotine disodium salt
• Indigotine Conc. Powder
• Indigotine Extra Pure A
• C.I. Natural Blue 2
• HD Indigo Carmine Supra
• Indigo Carmine Conc. FQ
• A.F. Blue No. 2
• Sodium indigotindisulfonate
• 1311 Blue
• L Blue Z 5010
• 12070 Blue
• Hexacol Indigo Carmine Supra
• Indigo Carmine Disodium Salt
• Carmine Blue (biological stain)
• Disodium indigo-5,5-disulfonate
• NSC8646
• Sodium 5,5'-indigotindisulfonate
• Indigo Carmine (Biological Stain)
• C.I. Food Blue 1, disodium salt
• Disodium 5,5'-indigotin disulfonate
• Indigo disulfonate (Biological Stain)
• Disodium salt of 1-indigotin-S,S'-disulfonic acid
• FD&C Blue 2
• Sodium 5,5'-indigodisulfonate
• Disodium 5,5'-indigodisulfonate
• WLN: T56 BMYVJ GSWO CU- CT56 BMYVJ GSWO &-NA- 2
• [.DELTA.2,5'-disulfonic acid, 3,3'-dioxo-, disodium salt
• [.delta.(sup2,5'-disulfonic acid, 3,3'-dioxo-, disodium salt
• 1H-Indole-5-sulfonic acid,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-, disodium salt
• 1H-Indole-5-sulfonic acid,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidine)-2,3-dihydro-3-oxo-, disodium salt

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.40%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.00%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.16%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.11%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.02%	91.11%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	90.26%	85.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.14%	94.00%
CHEMBL255	P29275	Adenosine A2b receptor	87.96%	98.59%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.75%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.42%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	85.90%	94.75%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.80%	96.67%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.71%	93.10%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.27%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.11%	92.94%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.27%	91.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.66%	93.03%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.60%	93.40%
CHEMBL2535	P11166	Glucose transporter	83.58%	98.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.02%	90.08%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.46%	96.21%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.75%	96.90%
CHEMBL1781	P11387	DNA topoisomerase I	80.50%	97.00%
CHEMBL1952	P04818	Thymidylate synthase	80.23%	93.53%

Plants that contains it

• Couroupita guianensis
• Indigofera suffruticosa
• Indigofera truxillensis
• Isatis tinctoria
• Ophryosporus lorentzii
• Persicaria tinctoria
• Rauvolfia littoralis

Cross-Links

• PubChem: 135436515
• LOTUS: LTS0136651
• wikiData: Q105229056