28-deoxystambomycin B
| Internal ID | 0ca87e9a-ca5a-4303-b0a3-2600058da6f1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (6E,30E,42E,44E)-50-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,14,16,20,22,24,28,32,34,38,40,46-tetradecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-(5-methylhexyl)-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one |
| SMILES (Canonical) | CC1CCC(C(C(CCCC(CC(C=CC(OC(=O)CC2(C(C(CC(O2)C(C(C(=CC=CCC(C(C(CCCC(CC(C(=CC(C(CCCC(CC(CC1O)O)O)O)CCCCC(C)C)C)O)O)O)C)O)C)O)C)OC3C(C(C(C(O3)C)O)N(C)C)O)C)O)C)O)O)O)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CC3C(C(/C(=C/C=C/CC(C(C(CCCC(CC(/C(=C/C(C(CCCC(CC(CC(C(CCC(C(C(CCCC(CC(/C=C/C(OC(=O)CC(C2C)(O3)O)C)O)O)O)C)O)C)O)O)O)O)CCCCC(C)C)/C)O)O)O)C)O)/C)O)C)O)N(C)C)O |
| InChI | InChI=1S/C73H133NO21/c1-42(2)21-14-16-23-52-35-45(5)64(86)38-55(77)26-19-29-59(81)47(7)58(80)27-17-15-22-44(4)69(88)49(9)65-40-66(94-72-71(90)68(74(12)13)70(89)51(11)93-72)50(10)73(91,95-65)41-67(87)92-46(6)32-33-56(78)36-53(75)24-18-28-60(82)48(8)61(83)34-31-43(3)63(85)39-57(79)37-54(76)25-20-30-62(52)84/h15,17,22,32-33,35,42-43,46-66,68-72,75-86,88-91H,14,16,18-21,23-31,34,36-41H2,1-13H3/b17-15+,33-32+,44-22+,45-35+/t43?,46?,47?,48?,49?,50?,51-,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,68+,69?,70-,71-,72+,73?/m1/s1 |
| InChI Key | JGIKPMARXACVAG-VFQBYYMPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C73H133NO21 |
| Molecular Weight | 1360.80 g/mol |
| Exact Mass | 1359.93701025 g/mol |
| Topological Polar Surface Area (TPSA) | 381.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.53 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6332 | 63.32% |
| Caco-2 | - | 0.8617 | 86.17% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5143 | 51.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8165 | 81.65% |
| OATP1B3 inhibitior | + | 0.9235 | 92.35% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9699 | 96.99% |
| P-glycoprotein inhibitior | + | 0.7425 | 74.25% |
| P-glycoprotein substrate | + | 0.8239 | 82.39% |
| CYP3A4 substrate | + | 0.7578 | 75.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8438 | 84.38% |
| CYP3A4 inhibition | - | 0.9146 | 91.46% |
| CYP2C9 inhibition | - | 0.8500 | 85.00% |
| CYP2C19 inhibition | - | 0.8340 | 83.40% |
| CYP2D6 inhibition | - | 0.8954 | 89.54% |
| CYP1A2 inhibition | - | 0.8420 | 84.20% |
| CYP2C8 inhibition | + | 0.8042 | 80.42% |
| CYP inhibitory promiscuity | - | 0.9403 | 94.03% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5400 | 54.00% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.8975 | 89.75% |
| Skin irritation | - | 0.7324 | 73.24% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7823 | 78.23% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8516 | 85.16% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6446 | 64.46% |
| Acute Oral Toxicity (c) | III | 0.6753 | 67.53% |
| Estrogen receptor binding | + | 0.8032 | 80.32% |
| Androgen receptor binding | + | 0.7142 | 71.42% |
| Thyroid receptor binding | + | 0.6730 | 67.30% |
| Glucocorticoid receptor binding | + | 0.8017 | 80.17% |
| Aromatase binding | + | 0.6048 | 60.48% |
| PPAR gamma | + | 0.8368 | 83.68% |
| Honey bee toxicity | - | 0.6234 | 62.34% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8562 | 85.62% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.46% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.89% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.85% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.80% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.76% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.37% | 93.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.79% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.63% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.50% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.16% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.14% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.69% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.03% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.02% | 94.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.81% | 96.90% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.76% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.45% | 95.89% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 86.62% | 92.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.48% | 91.07% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.73% | 89.67% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.67% | 96.43% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.58% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.00% | 91.03% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.61% | 95.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.44% | 96.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.26% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 83.22% | 96.01% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.76% | 97.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.59% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.35% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.40% | 89.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.28% | 97.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.18% | 97.14% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.39% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684666 |
| LOTUS | LTS0235291 |
| wikiData | Q105127411 |