(2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-Nbeta-acetylstreptothricin D acid

Details

• Internal ID: 8f467af4-e378-4ea6-bff6-3be0a7573697
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: (4S,5S)-2-[[(2R,3R,4S,5R,6R)-3-[[(3S)-3-acetamido-6-[[(3S)-3-amino-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(carbamoyloxymethyl)-4,5-dihydroxyoxan-2-yl]amino]-5-[(1R)-2-amino-1-hydroxyethyl]-4,5-dihydro-1H-imidazole-4-carboxylic acid
• SMILES (Canonical): CC(=O)NC(CCCNC(=O)CC(CCCNC(=O)CC(CCCN)N)N)CC(=O)NC1C(C(C(OC1NC2=NC(C(N2)C(CN)O)C(=O)O)COC(=O)N)O)O
• SMILES (Isomeric): CC(=O)N[C@@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCN)N)N)CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=N[C@@H]([C@H](N2)[C@@H](CN)O)C(=O)O)COC(=O)N)O)O
• InChI: InChI=1S/C33H62N12O12/c1-16(46)41-19(7-4-10-40-23(49)12-18(37)6-3-9-39-22(48)11-17(36)5-2-8-34)13-24(50)42-27-29(52)28(51)21(15-56-32(38)55)57-30(27)45-33-43-25(20(47)14-35)26(44-33)31(53)54/h17-21,25-30,47,51-52H,2-15,34-37H2,1H3,(H2,38,55)(H,39,48)(H,40,49)(H,41,46)(H,42,50)(H,53,54)(H2,43,44,45)/t17-,18-,19-,20+,21+,25+,26-,27+,28-,29-,30+/m0/s1
• InChI Key: IRQLHLODRZDTDD-KJHZUQIMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₆₂N₁₂O₁₂
• Molecular Weight: 818.90 g/mol
• Exact Mass: 818.46101546 g/mol
• Topological Polar Surface Area (TPSA): 416.00 Ų
• XlogP: -10.30

Synonyms

• (2S,3S,4R)-10-de-O-carbamoyl-12-O-carbamoyl-Nbeta-acetylstreptothricin D acid

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	99.98%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.24%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	97.15%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.83%	99.17%
CHEMBL2581	P07339	Cathepsin D	96.35%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.85%	94.45%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	91.93%	96.28%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.43%	98.05%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.14%	96.90%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	89.17%	85.00%
CHEMBL2514	O95665	Neurotensin receptor 2	88.51%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.46%	89.50%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	88.33%	82.86%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.38%	98.33%
CHEMBL3776	Q14790	Caspase-8	86.57%	97.06%
CHEMBL3401	O75469	Pregnane X receptor	85.78%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.70%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.70%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.57%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.17%	95.89%
CHEMBL5028	O14672	ADAM10	83.89%	97.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.89%	93.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.85%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.57%	94.33%
CHEMBL1255126	O15151	Protein Mdm4	82.50%	90.20%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.90%	92.29%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.68%	95.64%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.60%	95.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.40%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	80.32%	90.17%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.26%	92.32%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 70693302
• LOTUS: LTS0081216
• wikiData: Q77561415