Aminoglycoside 66-40-C

Details

• Internal ID: bc99acda-01c5-4add-986d-624c8a53c999
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (1R,3S,4S,5R,6S,8R,14R,15S,17R,18R,19S,20R,22S,28S)-6,14,20,28-tetraamino-5,19-bis[[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy]-2,16,29,30-tetraoxa-9,23-diazapentacyclo[23.3.1.111,15.03,8.017,22]triaconta-9,11,23,25-tetraene-4,18-diol
• SMILES (Canonical): CC1(COC(C(C1NC)O)OC2C(CC3C(C2O)OC4C(CC=C(O4)C=NC5CC(C(C(C5OC6C(CC=C(O6)C=N3)N)O)OC7C(C(C(CO7)(C)O)NC)O)N)N)N)O
• SMILES (Isomeric): C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@H]3[C@H]([C@@H]2O)O[C@@H]4[C@@H](CC=C(O4)C=N[C@@H]5C[C@@H]([C@H]([C@@H]([C@H]5O[C@H]6[C@H](CC=C(O6)C=N3)N)O)O[C@@H]7[C@@H]([C@H]([C@@](CO7)(C)O)NC)O)N)N)N)O
• InChI: InChI=1S/C38H64N8O14/c1-37(51)13-53-35(25(49)31(37)43-3)57-27-19(41)9-21-29(23(27)47)59-33-17(39)7-5-16(55-33)12-46-22-10-20(42)28(58-36-26(50)32(44-4)38(2,52)14-54-36)24(48)30(22)60-34-18(40)8-6-15(56-34)11-45-21/h5-6,11-12,17-36,43-44,47-52H,7-10,13-14,39-42H2,1-4H3/t17-,18+,19-,20+,21+,22-,23-,24+,25-,26-,27+,28-,29-,30+,31-,32-,33-,34+,35-,36-,37+,38+/m1/s1
• InChI Key: OKDBJIDCKFMJCC-LCUGQODWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₄N₈O₁₄
• Molecular Weight: 857.00 g/mol
• Exact Mass: 856.45419875 g/mol
• Topological Polar Surface Area (TPSA): 348.00 Ų
• XlogP: -7.30

Synonyms

There are no found synonyms.

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.86%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.43%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.06%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.98%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.70%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.26%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.69%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.96%	90.24%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.88%	92.88%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.37%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	80.53%	94.73%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.12%	98.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21596501
• LOTUS: LTS0077877
• wikiData: Q77517157