Deacetyldemethylanisomycin
| Internal ID | 9b56811d-9fec-4d5d-96c7-d11d6cd9a272 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (2S,3S,4S)-2-[(4-hydroxyphenyl)methyl]pyrrolidine-3,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H15NO3/c13-8-3-1-7(2-4-8)5-9-11(15)10(14)6-12-9/h1-4,9-15H,5-6H2/t9-,10-,11-/m0/s1 |
| InChI Key | ZARKFWPNFBXGGM-DCAQKATOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H15NO3 |
| Molecular Weight | 209.24 g/mol |
| Exact Mass | 209.10519334 g/mol |
| Topological Polar Surface Area (TPSA) | 72.70 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9687 | 96.87% |
| Caco-2 | + | 0.6001 | 60.01% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7060 | 70.60% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9227 | 92.27% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9785 | 97.85% |
| P-glycoprotein inhibitior | - | 0.9783 | 97.83% |
| P-glycoprotein substrate | - | 0.7885 | 78.85% |
| CYP3A4 substrate | - | 0.5904 | 59.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5834 | 58.34% |
| CYP3A4 inhibition | - | 0.9913 | 99.13% |
| CYP2C9 inhibition | - | 0.9326 | 93.26% |
| CYP2C19 inhibition | - | 0.9088 | 90.88% |
| CYP2D6 inhibition | - | 0.7338 | 73.38% |
| CYP1A2 inhibition | - | 0.9243 | 92.43% |
| CYP2C8 inhibition | + | 0.4643 | 46.43% |
| CYP inhibitory promiscuity | - | 0.9076 | 90.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6744 | 67.44% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.7718 | 77.18% |
| Skin irritation | - | 0.6789 | 67.89% |
| Skin corrosion | - | 0.7591 | 75.91% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5482 | 54.82% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6033 | 60.33% |
| skin sensitisation | - | 0.7413 | 74.13% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8497 | 84.97% |
| Acute Oral Toxicity (c) | III | 0.5116 | 51.16% |
| Estrogen receptor binding | - | 0.7459 | 74.59% |
| Androgen receptor binding | - | 0.7053 | 70.53% |
| Thyroid receptor binding | - | 0.7028 | 70.28% |
| Glucocorticoid receptor binding | - | 0.6780 | 67.80% |
| Aromatase binding | - | 0.6644 | 66.44% |
| PPAR gamma | - | 0.6063 | 60.63% |
| Honey bee toxicity | - | 0.9170 | 91.70% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.8336 | 83.36% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.66% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.37% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.56% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.29% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.57% | 95.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.22% | 97.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.15% | 90.93% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.36% | 91.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.21% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.00% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588614 |
| LOTUS | LTS0054573 |
| wikiData | Q105370075 |