Aminoansamycin B
| Internal ID | c2a825bb-c053-42b8-a3ac-7e7ec910e396 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (4R,5R,6E,8E,11R)-5,11,14,16-tetrahydroxy-4-methyl-2-azabicyclo[10.3.1]hexadeca-1(15),6,8,12(16),13-pentaen-3-one |
| SMILES (Canonical) | CC1C(C=CC=CCC(C2=C(C(=CC(=C2)O)NC1=O)O)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H](/C=C/C=C/C[C@H](C2=C(C(=CC(=C2)O)NC1=O)O)O)O |
| InChI | InChI=1S/C16H19NO5/c1-9-13(19)5-3-2-4-6-14(20)11-7-10(18)8-12(15(11)21)17-16(9)22/h2-5,7-9,13-14,18-21H,6H2,1H3,(H,17,22)/b4-2+,5-3+/t9-,13-,14-/m1/s1 |
| InChI Key | IELHNBMQKDFDRD-ANGMNFSRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H19NO5 |
| Molecular Weight | 305.32 g/mol |
| Exact Mass | 305.12632271 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9692 | 96.92% |
| Caco-2 | - | 0.6200 | 62.00% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5488 | 54.88% |
| OATP2B1 inhibitior | - | 0.7170 | 71.70% |
| OATP1B1 inhibitior | + | 0.8931 | 89.31% |
| OATP1B3 inhibitior | + | 0.9627 | 96.27% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8555 | 85.55% |
| P-glycoprotein inhibitior | - | 0.9358 | 93.58% |
| P-glycoprotein substrate | - | 0.6326 | 63.26% |
| CYP3A4 substrate | + | 0.5822 | 58.22% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8297 | 82.97% |
| CYP3A4 inhibition | - | 0.7842 | 78.42% |
| CYP2C9 inhibition | - | 0.8183 | 81.83% |
| CYP2C19 inhibition | - | 0.8356 | 83.56% |
| CYP2D6 inhibition | - | 0.9285 | 92.85% |
| CYP1A2 inhibition | - | 0.6389 | 63.89% |
| CYP2C8 inhibition | - | 0.5979 | 59.79% |
| CYP inhibitory promiscuity | - | 0.8659 | 86.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8611 | 86.11% |
| Carcinogenicity (trinary) | Non-required | 0.6550 | 65.50% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9849 | 98.49% |
| Skin irritation | - | 0.8120 | 81.20% |
| Skin corrosion | - | 0.9636 | 96.36% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6914 | 69.14% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6841 | 68.41% |
| skin sensitisation | - | 0.8386 | 83.86% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4616 | 46.16% |
| Acute Oral Toxicity (c) | III | 0.6788 | 67.88% |
| Estrogen receptor binding | - | 0.5200 | 52.00% |
| Androgen receptor binding | + | 0.6095 | 60.95% |
| Thyroid receptor binding | + | 0.5215 | 52.15% |
| Glucocorticoid receptor binding | + | 0.8215 | 82.15% |
| Aromatase binding | + | 0.7018 | 70.18% |
| PPAR gamma | + | 0.6521 | 65.21% |
| Honey bee toxicity | - | 0.8402 | 84.02% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.5945 | 59.45% |
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 | 98.50% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.95% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.24% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.77% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.65% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.57% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.95% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.51% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.03% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.11% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.08% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.44% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.93% | 97.25% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.89% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.79% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.47% | 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 | 146683252 |
| LOTUS | LTS0230462 |
| wikiData | Q105111830 |