Teicoplanin-A2-5
| Internal ID | d8c18d0f-0926-4304-b7b2-45e1b829fa33 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (1S,2R,19R,22S,34S,37R,40R,52R)-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-(9-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C89H99Cl2N9O33/c1-34(2)9-7-5-4-6-8-10-61(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)/t49-,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 | FHBQKTSCJKPYIO-OXIGXJDJSA-N |
| Popularity | 3 references in papers |
| 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 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6817 | 68.17% |
| Caco-2 | - | 0.8579 | 85.79% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Nucleus | 0.4405 | 44.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8151 | 81.51% |
| OATP1B3 inhibitior | + | 0.9173 | 91.73% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9482 | 94.82% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8379 | 83.79% |
| CYP3A4 substrate | + | 0.7598 | 75.98% |
| CYP2C9 substrate | - | 0.8057 | 80.57% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | - | 0.6026 | 60.26% |
| CYP2C9 inhibition | - | 0.8754 | 87.54% |
| CYP2C19 inhibition | - | 0.7722 | 77.22% |
| CYP2D6 inhibition | - | 0.8634 | 86.34% |
| CYP1A2 inhibition | - | 0.8563 | 85.63% |
| CYP2C8 inhibition | + | 0.8646 | 86.46% |
| CYP inhibitory promiscuity | - | 0.7878 | 78.78% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5358 | 53.58% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7651 | 76.51% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7393 | 73.93% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5733 | 57.33% |
| skin sensitisation | - | 0.8594 | 85.94% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7248 | 72.48% |
| Acute Oral Toxicity (c) | III | 0.6506 | 65.06% |
| Estrogen receptor binding | + | 0.5317 | 53.17% |
| Androgen receptor binding | + | 0.7585 | 75.85% |
| Thyroid receptor binding | + | 0.8404 | 84.04% |
| Glucocorticoid receptor binding | + | 0.8327 | 83.27% |
| Aromatase binding | + | 0.7685 | 76.85% |
| PPAR gamma | + | 0.7896 | 78.96% |
| Honey bee toxicity | - | 0.6252 | 62.52% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9483 | 94.83% |
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 | 99.97% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.90% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.38% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.90% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.14% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.57% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.01% | 93.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.68% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.30% | 94.73% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 94.12% | 89.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 94.01% | 92.29% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 93.83% | 85.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.46% | 89.62% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.36% | 96.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.80% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.70% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.19% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.18% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.61% | 85.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.48% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.14% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.33% | 96.47% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.17% | 97.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.01% | 91.19% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.80% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.56% | 96.90% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.53% | 97.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.20% | 97.79% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.90% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.63% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.19% | 86.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.05% | 95.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.68% | 96.61% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.61% | 96.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.22% | 99.35% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.51% | 90.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.36% | 92.88% |
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.
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| There are no matching plants. |
| PubChem | 16129712 |
| LOTUS | LTS0002795 |
| wikiData | Q104995165 |