2-[30-[5-(Dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-hydroxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,54-dioxa-3,13,23,43,49-pentathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide
| Internal ID | ba65a5a8-c1b5-4aa9-8feb-833ed50bdcb4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | 2-[30-[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-hydroxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,54-dioxa-3,13,23,43,49-pentathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C58H57N13O15S6/c1-21(72)37-50(78)69-38(22(2)82-7)53-65-32(19-90-53)49(77)70-42-43-44(86-35-12-58(4,81)45(71(5)6)23(3)85-35)56(79)84-13-24-9-8-10-27-36(24)26(14-83-43)40(60-27)57(80)92-20-33(61-47(75)30-18-91-55(42)66-30)52-62-28(15-88-52)39-25(51-64-31(17-87-51)48(76)68-37)11-34(73)41(67-39)54-63-29(16-89-54)46(59)74/h8-11,15-19,21,23,33,35,37,42-45,60,72-73,81H,12-14,20H2,1-7H3,(H2,59,74)(H,61,75)(H,68,76)(H,69,78)(H,70,77) |
| InChI Key | SQNIUXZFYJCFRU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C58H57N13O15S6 |
| Molecular Weight | 1368.60 g/mol |
| Exact Mass | 1367.2421352 g/mol |
| Topological Polar Surface Area (TPSA) | 563.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 5.27 |
| H-Bond Acceptor | 28 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[30-[5-(Dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-hydroxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,54-dioxa-3,13,23,43,49-pentathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/bab20360-855a-11ee-a712-cf8e711950b7.jpg "2D Structure of 2-[30-[5-(Dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9-hydroxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,54-dioxa-3,13,23,43,49-pentathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6959 | 69.59% |
| Caco-2 | - | 0.8592 | 85.92% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4916 | 49.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8136 | 81.36% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9619 | 96.19% |
| P-glycoprotein inhibitior | + | 0.7435 | 74.35% |
| P-glycoprotein substrate | + | 0.8603 | 86.03% |
| CYP3A4 substrate | + | 0.7625 | 76.25% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8384 | 83.84% |
| CYP3A4 inhibition | - | 0.8168 | 81.68% |
| CYP2C9 inhibition | - | 0.7464 | 74.64% |
| CYP2C19 inhibition | - | 0.7119 | 71.19% |
| CYP2D6 inhibition | - | 0.8715 | 87.15% |
| CYP1A2 inhibition | - | 0.8140 | 81.40% |
| CYP2C8 inhibition | + | 0.8500 | 85.00% |
| CYP inhibitory promiscuity | - | 0.7612 | 76.12% |
| UGT catelyzed | + | 0.6159 | 61.59% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5102 | 51.02% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.8967 | 89.67% |
| Skin irritation | - | 0.7583 | 75.83% |
| Skin corrosion | - | 0.9176 | 91.76% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7130 | 71.30% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5145 | 51.45% |
| skin sensitisation | - | 0.8364 | 83.64% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9142 | 91.42% |
| Acute Oral Toxicity (c) | III | 0.5753 | 57.53% |
| Estrogen receptor binding | + | 0.6115 | 61.15% |
| Androgen receptor binding | + | 0.7823 | 78.23% |
| Thyroid receptor binding | + | 0.7489 | 74.89% |
| Glucocorticoid receptor binding | + | 0.7972 | 79.72% |
| Aromatase binding | + | 0.7409 | 74.09% |
| PPAR gamma | + | 0.8164 | 81.64% |
| Honey bee toxicity | - | 0.5995 | 59.95% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9576 | 95.76% |
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 | 99.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.49% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 98.85% | 93.03% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 98.40% | 96.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.85% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 97.58% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.49% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.13% | 91.49% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 97.01% | 92.98% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 96.61% | 85.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.55% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.27% | 86.33% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 96.02% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 95.56% | 83.10% |
| CHEMBL240 | Q12809 | HERG | 95.02% | 89.76% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.97% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.64% | 94.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 93.21% | 80.96% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.70% | 95.56% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 92.56% | 96.76% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.48% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.71% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.57% | 97.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.48% | 93.10% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.05% | 92.94% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 89.76% | 100.00% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 89.56% | 98.21% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.12% | 88.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.77% | 91.19% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.52% | 95.64% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.15% | 92.62% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.97% | 90.20% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.82% | 96.67% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.28% | 95.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.19% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.72% | 100.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.31% | 92.68% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 85.06% | 81.14% |
| CHEMBL4924 | Q9UK32 | Ribosomal protein S6 kinase alpha 6 | 84.91% | 80.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.88% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 82.88% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.65% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.84% | 97.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.50% | 96.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.17% | 97.53% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 80.83% | 90.95% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 80.29% | 97.03% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.19% | 95.48% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.19% | 91.79% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.04% | 80.71% |
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 | 22834619 |
| LOTUS | LTS0201511 |
| wikiData | Q104197522 |