Teicoplanin-A2-1
| Internal ID | 91d6da40-bc8e-4de0-80e2-40d734c05eef |
| 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-azaniumyl-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-3-[[(Z)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)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-carboxylate |
| SMILES (Canonical) | CCCCCC=CCCC(=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)[NH3+])O)O)O)C(=O)[O-])OC1C(C(C(C(O1)CO)O)O)NC(=O)C)Cl)CO)O)O |
| SMILES (Isomeric) | CCCCC/C=C\CCC(=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)[NH3+])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/C88H95Cl2N9O33/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/h7-8,11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-6,9-10,20,31-33,91H2,1-2H3,(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)/b8-7-/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 | YMWQIYMUNZBOOV-DOZYEWNNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C88H95Cl2N9O33 |
| Molecular Weight | 1877.60 g/mol |
| Exact Mass | 1875.5409319 g/mol |
| Topological Polar Surface Area (TPSA) | 667.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -1.11 |
| H-Bond Acceptor | 33 |
| H-Bond Donor | 23 |
| Rotatable Bonds | 19 |
| T-A2-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6220 | 62.20% |
| Caco-2 | - | 0.8578 | 85.78% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Nucleus | 0.3542 | 35.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7929 | 79.29% |
| OATP1B3 inhibitior | + | 0.9145 | 91.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9561 | 95.61% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8332 | 83.32% |
| CYP3A4 substrate | + | 0.7602 | 76.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8489 | 84.89% |
| CYP3A4 inhibition | - | 0.6630 | 66.30% |
| CYP2C9 inhibition | - | 0.8329 | 83.29% |
| CYP2C19 inhibition | - | 0.6961 | 69.61% |
| CYP2D6 inhibition | - | 0.8384 | 83.84% |
| CYP1A2 inhibition | - | 0.7799 | 77.99% |
| CYP2C8 inhibition | + | 0.8731 | 87.31% |
| CYP inhibitory promiscuity | - | 0.7105 | 71.05% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5380 | 53.80% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7565 | 75.65% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7495 | 74.95% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8473 | 84.73% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.7038 | 70.38% |
| Acute Oral Toxicity (c) | III | 0.6362 | 63.62% |
| Estrogen receptor binding | + | 0.5503 | 55.03% |
| Androgen receptor binding | + | 0.7544 | 75.44% |
| Thyroid receptor binding | + | 0.8462 | 84.62% |
| Glucocorticoid receptor binding | + | 0.8211 | 82.11% |
| Aromatase binding | + | 0.7601 | 76.01% |
| PPAR gamma | + | 0.7725 | 77.25% |
| Honey bee toxicity | - | 0.6300 | 63.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6102 | 61.02% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.85% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.58% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.35% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.72% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.85% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.69% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.88% | 96.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.87% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.28% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.34% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 91.77% | 92.29% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.75% | 96.61% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.94% | 92.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.24% | 97.21% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.22% | 85.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.02% | 91.81% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.13% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.76% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.12% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.62% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.72% | 89.50% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.41% | 95.78% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.18% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.06% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.31% | 90.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.85% | 96.90% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.81% | 95.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.73% | 91.19% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.40% | 96.37% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.38% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.20% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.73% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.40% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16134396 |
| LOTUS | LTS0228618 |
| wikiData | Q105350774 |