Antibiotic NeoC-1027 chromophore I
| Internal ID | 7bff074a-83e0-4cbb-917b-5f23eaf55449 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | [19-amino-22-chloro-4-[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy-23-hydroxy-17-oxo-2,16-dioxapentacyclo[18.2.2.19,13.03,10.04,8]pentacosa-1(23),5,7,9,11,13(25),20(24),21-octaen-14-yl] 7-methoxy-2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylate |
| SMILES (Canonical) | CC1C(=O)NC2=C(C=C(C=C2O1)OC)C(=O)OC3COC(=O)CC(C4=CC(=C(C(=C4)Cl)OC5C6=C(C=C3C=C6)C7=CC=CC57OC8C(C(C(C(O8)(C)C)N(C)C)O)O)O)N |
| SMILES (Isomeric) | CC1C(=O)NC2=C(C=C(C=C2O1)OC)C(=O)OC3COC(=O)CC(C4=CC(=C(C(=C4)Cl)OC5C6=C(C=C3C=C6)C7=CC=CC57O[C@H]8[C@@H]([C@@H]([C@@H](C(O8)(C)C)N(C)C)O)O)O)N |
| InChI | InChI=1S/C43H46ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,19,28,31,34-35,37-38,41,48,50-51H,17-18,45H2,1-6H3,(H,46,52)/t19?,28?,31?,34-,35+,37-,38?,41-,43?/m0/s1 |
| InChI Key | YXTUNLGGWZOWLU-WDLYIYFNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C43H46ClN3O13 |
| Molecular Weight | 848.30 g/mol |
| Exact Mass | 847.2719162 g/mol |
| Topological Polar Surface Area (TPSA) | 218.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.52% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.33% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.40% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.59% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.63% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.31% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.19% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.07% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.88% | 96.21% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.59% | 91.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.57% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.58% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.52% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.46% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.16% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 90.90% | 100.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.29% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.28% | 89.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 87.40% | 82.86% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.74% | 95.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.65% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.16% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.04% | 86.92% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.03% | 92.62% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 84.52% | 97.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.49% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.42% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.07% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.57% | 90.24% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.24% | 83.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.39% | 97.33% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 80.86% | 96.76% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10259980 |
| LOTUS | LTS0121891 |
| wikiData | Q77502861 |