1-Hydroxyauramycin T
| Internal ID | ae8bd3ec-30fb-4a53-95e8-ace4b62fa391 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | methyl (1R,2S,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,7,10-tetrahydroxy-2-methyl-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2CC(C(C3=CC4=C(C(=C23)O)C(=O)C5=C(C=CC(=C5C4=O)O)O)C(=O)OC)(C)O)N(C)C)O |
| SMILES (Isomeric) | C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@]([C@@H](C3=CC4=C(C(=C23)O)C(=O)C5=C(C=CC(=C5C4=O)O)O)C(=O)OC)(C)O)N(C)C)O |
| InChI | InChI=1S/C29H33NO11/c1-11-24(33)14(30(3)4)9-18(40-11)41-17-10-29(2,38)23(28(37)39-5)12-8-13-20(26(35)19(12)17)27(36)22-16(32)7-6-15(31)21(22)25(13)34/h6-8,11,14,17-18,23-24,31-33,35,38H,9-10H2,1-5H3/t11-,14-,17-,18-,23-,24+,29-/m0/s1 |
| InChI Key | ZYHBZUSPHLVINN-SVLNEGFGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H33NO11 |
| Molecular Weight | 571.60 g/mol |
| Exact Mass | 571.20536087 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.47 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8715 | 87.15% |
| Caco-2 | - | 0.8168 | 81.68% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.3673 | 36.73% |
| OATP2B1 inhibitior | + | 0.5542 | 55.42% |
| OATP1B1 inhibitior | + | 0.9241 | 92.41% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5154 | 51.54% |
| P-glycoprotein inhibitior | + | 0.6295 | 62.95% |
| P-glycoprotein substrate | + | 0.8188 | 81.88% |
| CYP3A4 substrate | + | 0.7068 | 70.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8239 | 82.39% |
| CYP3A4 inhibition | - | 0.8368 | 83.68% |
| CYP2C9 inhibition | - | 0.8818 | 88.18% |
| CYP2C19 inhibition | - | 0.8896 | 88.96% |
| CYP2D6 inhibition | - | 0.7841 | 78.41% |
| CYP1A2 inhibition | + | 0.6843 | 68.43% |
| CYP2C8 inhibition | - | 0.6467 | 64.67% |
| CYP inhibitory promiscuity | - | 0.9343 | 93.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5617 | 56.17% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9132 | 91.32% |
| Skin irritation | - | 0.7986 | 79.86% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | + | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6262 | 62.62% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6032 | 60.32% |
| skin sensitisation | - | 0.8954 | 89.54% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7216 | 72.16% |
| Acute Oral Toxicity (c) | III | 0.4538 | 45.38% |
| Estrogen receptor binding | + | 0.8266 | 82.66% |
| Androgen receptor binding | + | 0.7806 | 78.06% |
| Thyroid receptor binding | + | 0.5980 | 59.80% |
| Glucocorticoid receptor binding | + | 0.8553 | 85.53% |
| Aromatase binding | + | 0.7190 | 71.90% |
| PPAR gamma | + | 0.7761 | 77.61% |
| Honey bee toxicity | - | 0.7453 | 74.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9472 | 94.72% |
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 | 99.61% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.49% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.17% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.03% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.79% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.74% | 95.64% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.56% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.21% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.16% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.52% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.23% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.02% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.17% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.10% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.42% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.25% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.78% | 92.94% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.54% | 95.83% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.53% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.37% | 94.42% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.12% | 85.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.80% | 85.11% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.17% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585288 |
| LOTUS | LTS0194067 |
| wikiData | Q77387564 |