Angolamycin

Details

• Internal ID: 1f845368-5efc-4953-a730-1a59a4bfd9b1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: 2-[(14E)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
• InChI: InChI=1S/C46H77NO17/c1-13-33-29(22-57-44-41(56-12)40(55-11)37(52)25(4)60-44)43-46(8,64-43)16-14-31(49)23(2)18-28(15-17-48)38(24(3)32(50)20-34(51)61-33)62-35-19-30(47(9)10)39(26(5)58-35)63-36-21-45(7,54)42(53)27(6)59-36/h14,16-17,23-30,32-33,35-44,50,52-54H,13,15,18-22H2,1-12H3/b16-14+
• InChI Key: KZXDKUWSAVUSKI-JQIJEIRASA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₇NO₁₇
• Molecular Weight: 916.10 g/mol
• Exact Mass: 915.51914999 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: 1.20

Synonyms

• 1402-83-1
• BRN 6045489
• Angolamycin, BRN 6045489
• DTXSID801318246
• 2-[(14E)-9-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
• 2-[(14E)-9-[5-(4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl)oxy-4-(dimethylamino)-6-methyl-tetrahydropyran-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
• 2-[(2E)-8-[5-(4,5-dihydroxy-4,6-dimethyl-oxan-2-yl)oxy-4-dimethylamino -6-methyl-oxan-2-yl]oxy-14-et

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.32%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.20%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.52%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.93%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.95%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.66%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.24%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	91.45%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	90.33%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.08%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.95%	95.89%
CHEMBL233	P35372	Mu opioid receptor	88.83%	97.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.70%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.80%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	85.78%	97.79%
CHEMBL5957	P21589	5'-nucleotidase	85.37%	97.78%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.17%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.03%	92.62%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.01%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.82%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	82.05%	94.73%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	81.88%	95.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.44%	91.19%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.20%	96.61%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.15%	90.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.75%	97.14%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.60%	86.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.03%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6438267
• LOTUS: LTS0081632
• wikiData: Q105148491