Astromicin

Details

• Internal ID: ae82a234-2055-4428-b0a3-922e0e6f2fde
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
• IUPAC Name: 2-amino-N-[(1S,2R,3R,4S,5S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide
• InChI: InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+/m0/s1
• InChI Key: BIDUPMYXGFNAEJ-APGVDKLISA-N
• Popularity: 110 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₅N₅O₆
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.25873385 g/mol
• Topological Polar Surface Area (TPSA): 193.00 Ų
• XlogP: -4.40
• Atomic LogP (AlogP): -3.59
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 6

Synonyms

• Fortimicin A
• 55779-06-1
• astromycin
• Astromicina
• Astromicine
• Astromicinum
• Fortimicin
• Antibiotic KW-1070
• Astromicin [INN]
• ASTM
• KW 1070
• XK 70-1
• XK-70-1
• 4-Amino-1-((aminoacetyl)methylamino)-1,4-dideoxy-3-O-(2,6-diamino-2,3,4,6,7-pentadeoxy-beta-L-lyxo-heptopyranosyl)-6-O-methyl-L-chiro-inositol
• 7JHD84H15J
• DTXSID2022624
• CHEBI:37923
• Astromicin (INN)
• KW-1070
• Astromicin A
• 4-amino-1-(2-amino-N-methylacetamido)-1,4-dideoxy-3-O-(2,6-diamino-2,3,4,6,7-pentadeoxy-beta-L-lyxo-heptopyranosyl)-6-O-methyl-L-chiro-inositol
• N-[(1S,2R,3R,4S,5S,6R)-4-amino-3-({(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]tetrahydro-2H-pyran-2-yl}oxy)-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylglycinamide
• Astromicine [INN-French]
• Astromicinum [INN-Latin]
• Astromicina [INN-Spanish]
• UNII-7JHD84H15J
• NCGC00185750-01
• FORTIMICIN A [MI]
• ASTROMICIN [WHO-DD]
• SCHEMBL158389
• DTXCID602624
• CHEMBL3084803
• Tox21_113387
• AKOS040750610
• 2-amino-N-[(1S,2R,3R,4S,5S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide
• CAS-55779-06-1
• HY-123162
• CS-0081586
• C17708
• D07470
• Q4811598
• (1R,2S,3S,4R,5S,6R)-2-amino-5-[glycyl(methyl)amino]-3,6-dihydroxy-4-(methyloxy)cyclohexyl 2,6-diamino-2,3,4,6,7-pentadeoxy-beta-L-lyxo-heptopyranoside
• L-chiro-Inositol, 4-amino-1-((aminoacetyl)methylamino)-1,4-dideoxy-3-O-(2,6-diamino-2,3,4,6,7-pentadeoxy-beta-L-lyxo-heptopyranosyl)-6-O-methyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9847	98.47%
Caco-2	-	0.7695	76.95%
Blood Brain Barrier	-	0.9750	97.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.4846	48.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9155	91.55%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8693	86.93%
P-glycoprotein inhibitior	-	0.7810	78.10%
P-glycoprotein substrate	-	0.6284	62.84%
CYP3A4 substrate	+	0.6521	65.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8078	80.78%
CYP3A4 inhibition	-	0.8736	87.36%
CYP2C9 inhibition	-	0.9065	90.65%
CYP2C19 inhibition	-	0.9097	90.97%
CYP2D6 inhibition	-	0.8780	87.80%
CYP1A2 inhibition	-	0.9491	94.91%
CYP2C8 inhibition	-	0.8158	81.58%
CYP inhibitory promiscuity	-	0.9306	93.06%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6525	65.25%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9743	97.43%
Skin irritation	-	0.7791	77.91%
Skin corrosion	-	0.9332	93.32%
Ames mutagenesis	-	0.6318	63.18%
Human Ether-a-go-go-Related Gene inhibition	-	0.6133	61.33%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6178	61.78%
skin sensitisation	-	0.8815	88.15%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.5943	59.43%
Acute Oral Toxicity (c)	III	0.6379	63.79%
Estrogen receptor binding	+	0.5829	58.29%
Androgen receptor binding	-	0.8512	85.12%
Thyroid receptor binding	+	0.6326	63.26%
Glucocorticoid receptor binding	-	0.8661	86.61%
Aromatase binding	+	0.5235	52.35%
PPAR gamma	+	0.5429	54.29%
Honey bee toxicity	-	0.6285	62.85%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.9396	93.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.31%	96.09%
CHEMBL204	P00734	Thrombin	95.58%	96.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.60%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.70%	96.77%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.73%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.88%	95.89%
CHEMBL2581	P07339	Cathepsin D	91.18%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.67%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.09%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.37%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.92%	96.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.04%	94.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.38%	97.47%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.02%	94.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.48%	98.75%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.23%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	83.07%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.69%	97.25%
CHEMBL4581	P52732	Kinesin-like protein 1	81.54%	93.18%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.42%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.00%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5284517
• LOTUS: LTS0089018
• wikiData: Q4811598