[(2R,3R,4S,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3,4-dihydroxyoxan-2-yl]methyl carbamate

Details

• Internal ID: 4b815eed-c0e5-4019-b274-dc141cf98706
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3,4-dihydroxyoxan-2-yl]methyl carbamate
• SMILES (Canonical): C1C(C2C(C(=O)N1)N=C(N2)NC3C(C(C(C(O3)COC(=O)N)O)O)NC(=O)CC(CCCNC(=O)CC(CCCNC(=O)CC(CCCNC(=O)CC(CCCNC(=O)CC(CCCN)N)N)N)N)N)O
• SMILES (Isomeric): C1[C@H]([C@@H]2[C@@H](C(=O)N1)N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)COC(=O)N)O)O)NC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCN)N)N)N)N)N)O
• InChI: InChI=1S/C43H82N16O12/c44-11-1-6-23(45)16-30(61)51-12-2-7-24(46)17-31(62)52-13-3-8-25(47)18-32(63)53-14-4-9-26(48)19-33(64)54-15-5-10-27(49)20-34(65)56-37-39(67)38(66)29(22-70-42(50)69)71-41(37)59-43-57-35-28(60)21-55-40(68)36(35)58-43/h23-29,35-39,41,60,66-67H,1-22,44-49H2,(H2,50,69)(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,55,68)(H,56,65)(H2,57,58,59)/t23-,24-,25-,26-,27-,28+,29+,35+,36-,37+,38-,39-,41+/m0/s1
• InChI Key: IJDNLUQURNFBKI-PTESPJIQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₈₂N₁₆O₁₂
• Molecular Weight: 1015.20 g/mol
• Exact Mass: 1014.62981211 g/mol
• Topological Polar Surface Area (TPSA): 489.00 Ų
• XlogP: -9.10

Synonyms

• 182697-76-3
• [(2R,3R,4S,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3-amino-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3,4-dihydroxyoxan-2-yl]methyl carbamate
• A-53930B
• 4H-Imidazo(4,5-c)pyridin-4-one, 1,3a,5,6,7,7a-hexahydro-2-((6-O-(aminocarbonyl)-2-deoxy-2-(((3S,10S,17S,24S,31S)-3,10,17,24,31,34-hexamino-1,8,15,22,29-pentaoxo-7,14,21,28-tetraazatetratriacont-1-yl)amino)-beta-D-gulopyranosyl)amino)-7-hydroxy-, (3aS,7R,7aS)-

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
CHEMBL4040	P28482	MAP kinase ERK2	99.61%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.30%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.11%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.32%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.42%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.39%	89.34%
CHEMBL204	P00734	Thrombin	92.86%	96.01%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.03%	95.64%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.34%	98.05%
CHEMBL2581	P07339	Cathepsin D	91.11%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.47%	98.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.42%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.84%	90.08%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.37%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.06%	90.71%
CHEMBL2514	O95665	Neurotensin receptor 2	88.75%	100.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	86.74%	82.86%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.49%	94.33%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.67%	85.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.05%	96.21%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.99%	95.71%
CHEMBL4581	P52732	Kinesin-like protein 1	83.44%	93.18%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.36%	94.00%
CHEMBL3891	P07384	Calpain 1	83.19%	93.04%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.77%	80.33%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	82.65%	97.03%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.90%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	80.82%	95.93%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	80.73%	95.20%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.67%	92.32%
CHEMBL3401	O75469	Pregnane X receptor	80.62%	94.73%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.14%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3075479
• LOTUS: LTS0036922
• wikiData: Q105113900