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Teicoplanin

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 5bdc7c6f-bcec-4675-9ea1-ace4a31582d2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
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)-3-(decanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-[(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) CCCCCCCCCC(=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) CCCCCCCCCC(=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)OC8[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/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88?/m1/s1
InChI Key BJNLLBUOHPVGFT-CAYRISATSA-N
Popularity 3,752 references in papers

Physical and Chemical Properties

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Molecular Formula C88H97Cl2N9O33
Molecular Weight 1879.70 g/mol
Exact Mass 1877.5565820 g/mol
Topological Polar Surface Area (TPSA) 662.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 1.16
H-Bond Acceptor 33
H-Bond Donor 24
Rotatable Bonds 20

Synonyms

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Antibiotic 8327A
Teichomycin
MDL 507
Tecoplanina
Tecoplanine
Tecoplaninum
Teicoplanina
Teicoplanine
Teicoplaninum
Teico-planin
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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7384 73.84%
Caco-2 - 0.8577 85.77%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Nucleus 0.4292 42.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8071 80.71%
OATP1B3 inhibitior + 0.9183 91.83%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9432 94.32%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8339 83.39%
CYP3A4 substrate + 0.7575 75.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8433 84.33%
CYP3A4 inhibition - 0.6907 69.07%
CYP2C9 inhibition - 0.8766 87.66%
CYP2C19 inhibition - 0.7223 72.23%
CYP2D6 inhibition - 0.8271 82.71%
CYP1A2 inhibition - 0.7871 78.71%
CYP2C8 inhibition + 0.8748 87.48%
CYP inhibitory promiscuity - 0.7358 73.58%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.5462 54.62%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7639 76.39%
Skin corrosion - 0.9328 93.28%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7449 74.49%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5677 56.77%
skin sensitisation - 0.8496 84.96%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.8134 81.34%
Acute Oral Toxicity (c) III 0.6423 64.23%
Estrogen receptor binding + 0.5510 55.10%
Androgen receptor binding + 0.7554 75.54%
Thyroid receptor binding + 0.8413 84.13%
Glucocorticoid receptor binding + 0.8201 82.01%
Aromatase binding + 0.7542 75.42%
PPAR gamma + 0.7670 76.70%
Honey bee toxicity - 0.6384 63.84%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6194 61.94%
Fish aquatic toxicity + 0.9504 95.04%

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 99.94% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.94% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.90% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.26% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.80% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.75% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.50% 97.09%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 94.21% 92.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.56% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 92.92% 94.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.55% 96.21%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.78% 89.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.93% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.57% 96.95%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.55% 89.50%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 90.32% 85.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.18% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.05% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.86% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 88.67% 92.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.62% 92.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.96% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.47% 96.61%
CHEMBL299 P17252 Protein kinase C alpha 86.87% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 86.47% 97.79%
CHEMBL259 P32245 Melanocortin receptor 4 85.87% 95.38%
CHEMBL2535 P11166 Glucose transporter 85.86% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 85.38% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.08% 96.90%
CHEMBL3384 Q16512 Protein kinase N1 82.69% 80.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.55% 95.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.47% 91.71%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 82.06% 94.01%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.40% 90.71%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.16% 96.37%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.89% 91.81%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 80.04% 95.48%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 133065662
LOTUS LTS0218801
wikiData Q2731762