Aminoansamycin E
| Internal ID | 05aa3b67-dc27-4060-b126-2c8036387160 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 3-hydroxy-5-[[(4R,5R,6E,8E,11S)-5,14,16-trihydroxy-4-methyl-3-oxo-2-azabicyclo[10.3.1]hexadeca-1(15),6,8,12(16),13-pentaen-11-yl]amino]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24N2O7/c1-12-20(28)6-4-2-3-5-18(24-14-7-13(23(31)32)8-15(26)9-14)17-10-16(27)11-19(21(17)29)25-22(12)30/h2-4,6-12,18,20,24,26-29H,5H2,1H3,(H,25,30)(H,31,32)/b3-2+,6-4+/t12-,18+,20-/m1/s1 |
| InChI Key | SASOXSBFNPWQQA-OQJWUKIDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H24N2O7 |
| Molecular Weight | 440.40 g/mol |
| Exact Mass | 440.15835111 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8443 | 84.43% |
| Caco-2 | - | 0.8161 | 81.61% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4787 | 47.87% |
| OATP2B1 inhibitior | + | 0.5652 | 56.52% |
| OATP1B1 inhibitior | + | 0.8937 | 89.37% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8034 | 80.34% |
| P-glycoprotein inhibitior | - | 0.6989 | 69.89% |
| P-glycoprotein substrate | + | 0.5497 | 54.97% |
| CYP3A4 substrate | + | 0.6077 | 60.77% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8154 | 81.54% |
| CYP3A4 inhibition | - | 0.8303 | 83.03% |
| CYP2C9 inhibition | - | 0.6733 | 67.33% |
| CYP2C19 inhibition | - | 0.8909 | 89.09% |
| CYP2D6 inhibition | - | 0.9094 | 90.94% |
| CYP1A2 inhibition | - | 0.7996 | 79.96% |
| CYP2C8 inhibition | + | 0.6683 | 66.83% |
| CYP inhibitory promiscuity | - | 0.7582 | 75.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8611 | 86.11% |
| Carcinogenicity (trinary) | Non-required | 0.6147 | 61.47% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9682 | 96.82% |
| Skin irritation | - | 0.8567 | 85.67% |
| Skin corrosion | - | 0.9617 | 96.17% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4848 | 48.48% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | - | 0.9242 | 92.42% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5892 | 58.92% |
| Acute Oral Toxicity (c) | III | 0.5918 | 59.18% |
| Estrogen receptor binding | + | 0.6459 | 64.59% |
| Androgen receptor binding | + | 0.7402 | 74.02% |
| Thyroid receptor binding | + | 0.5911 | 59.11% |
| Glucocorticoid receptor binding | + | 0.7497 | 74.97% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7466 | 74.66% |
| Honey bee toxicity | - | 0.8612 | 86.12% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9389 | 93.89% |
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 | 97.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.28% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.23% | 93.40% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.00% | 94.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.75% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.73% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.37% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.88% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.25% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.84% | 98.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.21% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.47% | 91.19% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.88% | 81.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.17% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.06% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.38% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.46% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.10% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.09% | 86.33% |
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 | 146683255 |
| LOTUS | LTS0273689 |
| wikiData | Q105249095 |