Einecs 234-260-3

Details

• Internal ID: 5deb58c2-afb7-4bbf-b872-4110dfcceb3f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
• IUPAC Name: 2-amino-2-[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]iminoacetic acid
• InChI: InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6?,7+,8+,9-,10+,11?,14-/m1/s1
• InChI Key: PVTHJAPFENJVNC-UQTMRZPGSA-N
• Popularity: 613 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₅N₃O₉
• Molecular Weight: 379.36 g/mol
• Exact Mass: 379.15907938 g/mol
• Topological Polar Surface Area (TPSA): 221.00 Ų
• XlogP: -6.70

Synonyms

• 6980-18-3
• Kasumin L
• Kasumin 2L
• Kasu B
• Kasuminl
• alpha-D-lyxo-
• EINECS 234-260-3
• O957UYB9DY
• CHEBI:81419
• 2-amino-2-[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]iminoacetic acid
• 11030-24-3
• 3-O-(2-Amino-4-((carboxyiminomethyl)amino)-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranosyl)-D-chiro-inositol sulphate
• KSM
• (1s,2r,3s,4r,5s,6s)-2,3,4,5,6-Pentahydroxycyclohexyl 2-Amino-4-{[carboxy(Imino)methyl]amino}-2,3,4,6-Tetradeoxy-Alpha-D-Arabino-Hexopyranoside
• HSDB 6695
• UNII-O957UYB9DY
• BRN 1403823
• SR-05000001429
• NSC-100858
• NSC 100858
• KSG
• KASUGAMYCIN [HSDB]
• SCHEMBL70535
• CHEMBL1631109
• DTXSID1040374
• SCHEMBL12858482
• SCHEMBL16011710
• PVTHJAPFENJVNC-MHRBZPPQSA-N
• HMS2089A11
• D-chiro-Inositol, 3-O-(2-amino-4-((carboxyiminomethyl)amino)-2,3,4,6-tetradeoxy-.alpha.-D-arabino-hexopyranosyl)-
• AKOS025310863
• D-chiro-Inositol, 3-O-(2-amino-4-((carboxyiminomethyl)amino)-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranosyl)-
• PD040309
• C17968
• Q3193879
• SR-05000001429-1
• (1S,2R,3S,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL
• (1S,2R,3S,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-4-{[(Z)-carboxy(imino)methyl]amino}-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranoside
• 2-((2R,3S,5S,6R)-5-amino-2-methyl-6-((1S,2R,3S,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyloxy)tetrahydro-2H-pyran-3-ylamino)-2-iminoacetic acid
• 2-[[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexoxy]tetrahydropyran-3-yl]amino]-2-imino-acetic acid
• 2-AMINO-4-{[CARBOXY(IMINO)METHYL]AMINO}-2,3,4,6-TETRADEOXY-ALPHA-D-ARABINO-HEXOPYRANOSIDE
• 3-O-[2-amino-4-[(carboxyiminomethyl)amino]-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranosyl]-D-chiro-inositol

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	94.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.41%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.46%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.95%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	84.29%	91.49%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.08%	97.53%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.87%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.05%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.70%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.18%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	80.12%	91.19%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.11%	81.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 65174
• LOTUS: LTS0054026
• wikiData: Q105215593