Neomycin K

Details

• Internal ID: 74faf4f4-2eaa-46c4-b460-b78e752fcd3d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
• IUPAC Name: 5-amino-2-(aminomethyl)-6-[2,4-diamino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,6-dihydroxycyclohexyl]oxyoxane-3,4-diol
• InChI: InChI=1S/C17H34N4O11/c18-1-3-8(23)11(26)7(21)16(29-3)31-14-5(19)10(25)6(20)15(13(14)28)32-17-12(27)9(24)4(2-22)30-17/h3-17,22-28H,1-2,18-21H2
• InChI Key: WAGUSBOYUFQYKT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₄N₄O₁₁
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.22240791 g/mol
• Topological Polar Surface Area (TPSA): 283.00 Ų
• XlogP: -7.30
• Atomic LogP (AlogP): -7.68
• H-Bond Acceptor: 15
• H-Bond Donor: 11
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9837	98.37%
Caco-2	-	0.9093	90.93%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.9571	95.71%
Subcellular localzation	Lysosomes	0.4324	43.24%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.9447	94.47%
OATP1B3 inhibitior	+	0.9500	95.00%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9687	96.87%
P-glycoprotein inhibitior	-	0.8884	88.84%
P-glycoprotein substrate	-	0.9484	94.84%
CYP3A4 substrate	-	0.5420	54.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7909	79.09%
CYP3A4 inhibition	-	0.9301	93.01%
CYP2C9 inhibition	-	0.8899	88.99%
CYP2C19 inhibition	-	0.8547	85.47%
CYP2D6 inhibition	-	0.9175	91.75%
CYP1A2 inhibition	-	0.8931	89.31%
CYP2C8 inhibition	-	0.8386	83.86%
CYP inhibitory promiscuity	-	0.7228	72.28%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6209	62.09%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9382	93.82%
Skin irritation	-	0.8064	80.64%
Skin corrosion	-	0.9279	92.79%
Ames mutagenesis	-	0.6708	67.08%
Human Ether-a-go-go-Related Gene inhibition	+	0.7011	70.11%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.9148	91.48%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.4550	45.50%
Acute Oral Toxicity (c)	IV	0.5892	58.92%
Estrogen receptor binding	-	0.6356	63.56%
Androgen receptor binding	-	0.7898	78.98%
Thyroid receptor binding	+	0.5227	52.27%
Glucocorticoid receptor binding	-	0.5413	54.13%
Aromatase binding	-	0.5910	59.10%
PPAR gamma	+	0.5311	53.11%
Honey bee toxicity	-	0.7070	70.70%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.9432	94.32%

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	94.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.76%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.44%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.12%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.59%	86.92%
CHEMBL3589	P55263	Adenosine kinase	87.61%	98.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.41%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.31%	97.36%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587238
• LOTUS: LTS0109869
• wikiData: Q77560877