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Teicoplanin A2-4

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 1e76a32d-f17e-41d7-b9a6-f2c7bef63c02
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methyldecanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid
SMILES (Canonical) CCC(C)CCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=C(C(=CC(=C7)O)OC8C(C(C(C(O8)CO)O)O)O)C9=C(C=CC(=C9)C(C(=O)N6)NC(=O)C4NC(=O)C1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)C(C(=O)NC(CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)Cl)CO)O)O
SMILES (Isomeric) CCC(C)CCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O
InChI InChI=1S/C89H99Cl2N9O33/c1-4-34(2)9-7-5-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/t34?,49-,58-,59-,60-,63-,64-,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1
InChI Key KSPOYQQCANXEDC-WNTLLCOUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C89H99Cl2N9O33
Molecular Weight 1893.70 g/mol
Exact Mass 1891.5722320 g/mol
Topological Polar Surface Area (TPSA) 662.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.41
H-Bond Acceptor 33
H-Bond Donor 24
Rotatable Bonds 20

Synonyms

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83Q83MG55O
Teichomycin A2 factor 4
Teichomycin A2-4
91032-37-0
34-O-(2-(Acetylamino)-2-deoxy-beta-D-glucopyranosyl)-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-(2-deoxy-2-((8-methyl-1-oxodecyl)amino)-beta-D-glucopyranosyl)-42-O-alpha-D-mannopyranosylristomycin A aglycone
C13610
T-A2-4
UNII-83Q83MG55O
CHEMBL4297105
Teichomycin A(sub 2) factor 4
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Teicoplanin A2-4

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7140 71.40%
Caco-2 - 0.8582 85.82%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Nucleus 0.4199 41.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8098 80.98%
OATP1B3 inhibitior + 0.9142 91.42%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9569 95.69%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8411 84.11%
CYP3A4 substrate + 0.7597 75.97%
CYP2C9 substrate - 0.8057 80.57%
CYP2D6 substrate - 0.8447 84.47%
CYP3A4 inhibition - 0.6007 60.07%
CYP2C9 inhibition - 0.8723 87.23%
CYP2C19 inhibition - 0.7763 77.63%
CYP2D6 inhibition - 0.8409 84.09%
CYP1A2 inhibition - 0.8214 82.14%
CYP2C8 inhibition + 0.8693 86.93%
CYP inhibitory promiscuity - 0.7823 78.23%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.5453 54.53%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7651 76.51%
Skin corrosion - 0.9322 93.22%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7429 74.29%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6233 62.33%
skin sensitisation - 0.8549 85.49%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.7354 73.54%
Acute Oral Toxicity (c) III 0.6366 63.66%
Estrogen receptor binding + 0.5310 53.10%
Androgen receptor binding + 0.7595 75.95%
Thyroid receptor binding + 0.8434 84.34%
Glucocorticoid receptor binding + 0.8305 83.05%
Aromatase binding + 0.7621 76.21%
PPAR gamma + 0.7809 78.09%
Honey bee toxicity - 0.6254 62.54%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9495 94.95%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL220 P22303 Acetylcholinesterase 99.99% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.93% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.92% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.34% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.95% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.35% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.68% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.23% 93.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.48% 96.21%
CHEMBL2413 P32246 C-C chemokine receptor type 1 94.73% 89.50%
CHEMBL3401 O75469 Pregnane X receptor 94.18% 94.73%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 93.99% 89.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.45% 99.15%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 93.21% 92.29%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.05% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.22% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.07% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.93% 90.71%
CHEMBL2535 P11166 Glucose transporter 90.07% 98.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.82% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.66% 95.89%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 88.35% 85.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.95% 97.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.83% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 85.96% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.91% 97.21%
CHEMBL5255 O00206 Toll-like receptor 4 85.19% 92.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.15% 96.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.91% 96.90%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.38% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.76% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.27% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.87% 96.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.31% 95.71%
CHEMBL236 P41143 Delta opioid receptor 80.59% 99.35%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 80.02% 95.48%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Bicuiba oleifera
Peperomia blanda
Peperomia heyneana

Cross-Links

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PubChem 17748672
LOTUS LTS0076059
wikiData Q104920208