Gaudimycin D
| Internal ID | f45e21db-b02f-430d-80b2-128c8e25007c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides |
| IUPAC Name | (3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid |
| SMILES (Canonical) | CC1C(CCC(O1)OC(C)(CC2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4O)O)CC(=O)O)N |
| SMILES (Isomeric) | C[C@@H]1[C@H](CC[C@@H](O1)O[C@@](C)(CC2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4O)O)CC(=O)O)N |
| InChI | InChI=1S/C25H27NO8/c1-12-16(26)8-9-19(33-12)34-25(2,11-18(28)29)10-13-6-7-15-21(22(13)30)24(32)14-4-3-5-17(27)20(14)23(15)31/h3-7,12,16,19,27,30H,8-11,26H2,1-2H3,(H,28,29)/t12-,16+,19+,25+/m1/s1 |
| InChI Key | PPOMLWFLRKCABK-YQDWXIMQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H27NO8 |
| Molecular Weight | 469.50 g/mol |
| Exact Mass | 469.17366682 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| (3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid |
| (3S)-3-(((2S,5S,6R)-5-amino-6-methyloxan-2-yl)oxy)-4-(1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-3-methylbutanoate |
| (3S)-3-((2S,5S,6R)-5-amino-6-methyloxan-2-yl)oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid |
| (3S)-3-{[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy}-4-(1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-3-methylbutanoate |
| RefChem:142739 |
| CHEBI:219690 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8951 | 89.51% |
| Caco-2 | - | 0.8537 | 85.37% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Nucleus | 0.3931 | 39.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9000 | 90.00% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | + | 0.9579 | 95.79% |
| P-glycoprotein inhibitior | - | 0.5075 | 50.75% |
| P-glycoprotein substrate | + | 0.5474 | 54.74% |
| CYP3A4 substrate | + | 0.6445 | 64.45% |
| CYP2C9 substrate | - | 0.6342 | 63.42% |
| CYP2D6 substrate | - | 0.8572 | 85.72% |
| CYP3A4 inhibition | - | 0.8706 | 87.06% |
| CYP2C9 inhibition | - | 0.9099 | 90.99% |
| CYP2C19 inhibition | - | 0.8693 | 86.93% |
| CYP2D6 inhibition | - | 0.9018 | 90.18% |
| CYP1A2 inhibition | + | 0.5435 | 54.35% |
| CYP2C8 inhibition | + | 0.4937 | 49.37% |
| CYP inhibitory promiscuity | - | 0.8165 | 81.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6255 | 62.55% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9478 | 94.78% |
| Skin irritation | - | 0.7754 | 77.54% |
| Skin corrosion | - | 0.9180 | 91.80% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6575 | 65.75% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8947 | 89.47% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8564 | 85.64% |
| Acute Oral Toxicity (c) | I | 0.4041 | 40.41% |
| Estrogen receptor binding | + | 0.7927 | 79.27% |
| Androgen receptor binding | + | 0.6810 | 68.10% |
| Thyroid receptor binding | + | 0.5439 | 54.39% |
| Glucocorticoid receptor binding | + | 0.8701 | 87.01% |
| Aromatase binding | + | 0.7528 | 75.28% |
| PPAR gamma | + | 0.7833 | 78.33% |
| Honey bee toxicity | - | 0.8599 | 85.99% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9508 | 95.08% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.64% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.36% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.22% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.98% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.27% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.78% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.29% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.44% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.27% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.13% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.21% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.54% | 95.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.37% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.72% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.49% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.32% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588789 |
| LOTUS | LTS0213380 |
| wikiData | Q105212989 |