2-(4-Amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-48-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid

Details

• Internal ID: a2ca1a08-a0b5-4f63-babd-7ed0208fb740
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-48-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=CC=C(C=C6)C(C7C(=O)NC(C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)C(C(=O)N7)NC(=O)C5NC(=O)C(NC(=O)C(C(C1=CC=C(O4)C=C1)O)NC(=O)C(CC(C)C)NC)CC(=O)N)O)C(=O)O)OC1CC(C(C(O1)C)O)(C)N)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=CC=C(C=C6)C(C7C(=O)NC(C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)C(C(=O)N7)NC(=O)C5NC(=O)C(NC(=O)C(C(C1=CC=C(O4)C=C1)O)NC(=O)C(CC(C)C)NC)CC(=O)N)O)C(=O)O)OC1CC(C(C(O1)C)O)(C)N)CO)O)O)O)O)O
• InChI: InChI=1S/C72H87N9O28/c1-26(2)17-38(75-6)63(94)80-51-54(88)29-7-12-34(13-8-29)104-42-19-32-20-43(60(42)108-71-61(57(91)55(89)44(25-82)106-71)109-70-58(92)56(90)53(87)27(3)103-70)105-35-14-9-30(10-15-35)59(107-46-24-72(5,74)62(93)28(4)102-46)52-68(99)79-50(69(100)101)37-21-33(83)22-41(85)47(37)36-18-31(11-16-40(36)84)48(65(96)81-52)78-66(97)49(32)77-64(95)39(23-45(73)86)76-67(51)98/h7-16,18-22,26-28,38-39,44,46,48-59,61-62,70-71,75,82-85,87-93H,17,23-25,74H2,1-6H3,(H2,73,86)(H,76,98)(H,77,95)(H,78,97)(H,79,99)(H,80,94)(H,81,96)(H,100,101)
• InChI Key: APHXQKPMYQJNNO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇₂H₈₇N₉O₂₈
• Molecular Weight: 1526.50 g/mol
• Exact Mass: 1525.56605315 g/mol
• Topological Polar Surface Area (TPSA): 589.00 Ų
• XlogP: -5.00

Synonyms

• MM 49721
• MM-49721
• Vancomycin, 22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-D-arabino-hexopyranosyl)-2'-O-de(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-10,19-didechloro-2'-O-(6-deoxy-alpha-D-talopyranosyl)-

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	99.91%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.62%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.36%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.24%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	98.20%	91.49%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.63%	96.38%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	97.40%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.77%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.57%	99.15%
CHEMBL4208	P20618	Proteasome component C5	95.27%	90.00%
CHEMBL236	P41143	Delta opioid receptor	95.06%	99.35%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	94.97%	97.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.22%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.45%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.71%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.44%	95.56%
CHEMBL2243	O00519	Anandamide amidohydrolase	91.81%	97.53%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	91.12%	97.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.03%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.44%	95.83%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.99%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.98%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	87.45%	91.19%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	87.33%	92.32%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	87.15%	91.79%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.78%	96.47%
CHEMBL268	P43235	Cathepsin K	86.49%	96.85%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.16%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.06%	89.50%
CHEMBL3837	P07711	Cathepsin L	84.66%	96.61%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	84.42%	96.11%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	84.14%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.43%	96.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.05%	93.10%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.24%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.85%	100.00%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	81.78%	92.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.77%	98.05%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.57%	85.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.38%	80.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.56%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.38%	100.00%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	80.33%	92.80%
CHEMBL2535	P11166	Glucose transporter	80.18%	98.75%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	80.14%	97.15%

Plants that contains it

• Virola surinamensis

Cross-Links

• PubChem: 195502
• LOTUS: LTS0208516
• wikiData: Q105195949