Chimeramycin B

Details

• Internal ID: 9da2356e-87ea-4df0-98b5-da8dbc1aea14
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: (4R,5S,6R,7S,9R,11E,13E,15S,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-diene-7-carbaldehyde
• InChI: InChI=1S/C45H78N2O13/c1-14-34-25(3)19-24(2)15-17-35(58-37-18-16-32(46(10)11)28(6)54-37)26(4)20-31(23-48)41(27(5)33(49)21-36(50)57-34)60-44-40(51)39(47(12)13)42(29(7)56-44)59-38-22-45(9,53)43(52)30(8)55-38/h15,17,19,23,25-35,37-44,49,51-53H,14,16,18,20-22H2,1-13H3/b17-15+,24-19+/t25-,26+,27-,28+,29+,30-,31+,32-,33+,34+,35?,37-,38-,39+,40+,41+,42+,43-,44-,45+/m0/s1
• InChI Key: GWKAVECDTAHQQC-QVTXDSNCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₈N₂O₁₃
• Molecular Weight: 855.10 g/mol
• Exact Mass: 854.55039055 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.58
• H-Bond Acceptor: 15
• H-Bond Donor: 4
• Rotatable Bonds: 10

Synonyms

• 87092-83-9
• Tylosin, 23-de((6-deoxy-2,3-di-O-methyl-beta-D-allopyranosyl)oxy)-9-deoxo-9-((5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl)oxy)-, (9R(2R,5S,6R))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7935	79.35%
Caco-2	-	0.8641	86.41%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.6165	61.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8620	86.20%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9160	91.60%
P-glycoprotein inhibitior	+	0.7543	75.43%
P-glycoprotein substrate	+	0.7735	77.35%
CYP3A4 substrate	+	0.7190	71.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8762	87.62%
CYP3A4 inhibition	-	0.8431	84.31%
CYP2C9 inhibition	-	0.8799	87.99%
CYP2C19 inhibition	-	0.8655	86.55%
CYP2D6 inhibition	-	0.9184	91.84%
CYP1A2 inhibition	-	0.9064	90.64%
CYP2C8 inhibition	+	0.6226	62.26%
CYP inhibitory promiscuity	-	0.9670	96.70%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5127	51.27%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.9118	91.18%
Skin irritation	-	0.7454	74.54%
Skin corrosion	-	0.9133	91.33%
Ames mutagenesis	-	0.6237	62.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6713	67.13%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8634	86.34%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.9075	90.75%
Acute Oral Toxicity (c)	III	0.6169	61.69%
Estrogen receptor binding	+	0.5667	56.67%
Androgen receptor binding	+	0.6574	65.74%
Thyroid receptor binding	+	0.5420	54.20%
Glucocorticoid receptor binding	+	0.7183	71.83%
Aromatase binding	-	0.5775	57.75%
PPAR gamma	+	0.7773	77.73%
Honey bee toxicity	-	0.5734	57.34%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.8278	82.78%

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	98.01%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.35%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.33%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.10%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.54%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.66%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.27%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.30%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.94%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	89.54%	95.93%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.94%	90.08%
CHEMBL3401	O75469	Pregnane X receptor	88.56%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.12%	99.23%
CHEMBL4208	P20618	Proteasome component C5	87.71%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.10%	95.89%
CHEMBL1871	P10275	Androgen Receptor	85.19%	96.43%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.03%	93.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.63%	97.14%
CHEMBL2664	P23526	Adenosylhomocysteinase	83.76%	86.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.58%	93.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.17%	95.64%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.41%	82.38%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.99%	97.47%
CHEMBL1977	P11473	Vitamin D receptor	81.83%	99.43%
CHEMBL1937	Q92769	Histone deacetylase 2	81.71%	94.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.39%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.37%	95.83%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.18%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.86%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.84%	83.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.52%	97.25%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.45%	96.37%
CHEMBL1902	P62942	FK506-binding protein 1A	80.40%	97.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.12%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6450491
• LOTUS: LTS0009319
• wikiData: Q105107475