(1R,9R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
| Internal ID | ca72a774-2429-4eaf-8b10-9c97ecc67fcd |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives |
| IUPAC Name | (1R,9R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one |
| SMILES (Canonical) | CC1=CC2CC3=C(C=CC(=O)N3)C(C1)(C2=CCO)N |
| SMILES (Isomeric) | CC1=C[C@H]\2CC3=C(C=CC(=O)N3)[C@@](C1)(/C2=C/CO)N |
| InChI | InChI=1S/C15H18N2O2/c1-9-6-10-7-13-12(2-3-14(19)17-13)15(16,8-9)11(10)4-5-18/h2-4,6,10,18H,5,7-8,16H2,1H3,(H,17,19)/b11-4+/t10-,15+/m0/s1 |
| InChI Key | JNMUAFHKBRVTFG-OBVINZHISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18N2O2 |
| Molecular Weight | 258.32 g/mol |
| Exact Mass | 258.136827821 g/mol |
| Topological Polar Surface Area (TPSA) | 75.40 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,9R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/0a55ef10-83b0-11ee-9d89-0fc1c4098e74.jpg "2D Structure of (1R,9R,13E)-1-amino-13-(2-hydroxyethylidene)-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.8489 | 84.89% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Nucleus | 0.3284 | 32.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9354 | 93.54% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7639 | 76.39% |
| P-glycoprotein inhibitior | - | 0.9538 | 95.38% |
| P-glycoprotein substrate | - | 0.6582 | 65.82% |
| CYP3A4 substrate | + | 0.5572 | 55.72% |
| CYP2C9 substrate | - | 0.7991 | 79.91% |
| CYP2D6 substrate | - | 0.8236 | 82.36% |
| CYP3A4 inhibition | - | 0.8237 | 82.37% |
| CYP2C9 inhibition | - | 0.5349 | 53.49% |
| CYP2C19 inhibition | - | 0.6806 | 68.06% |
| CYP2D6 inhibition | - | 0.8438 | 84.38% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.7647 | 76.47% |
| CYP inhibitory promiscuity | + | 0.6968 | 69.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6274 | 62.74% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9885 | 98.85% |
| Skin irritation | - | 0.7834 | 78.34% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.6828 | 68.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7225 | 72.25% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5506 | 55.06% |
| skin sensitisation | - | 0.8229 | 82.29% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7406 | 74.06% |
| Acute Oral Toxicity (c) | III | 0.4156 | 41.56% |
| Estrogen receptor binding | - | 0.7207 | 72.07% |
| Androgen receptor binding | - | 0.5606 | 56.06% |
| Thyroid receptor binding | + | 0.6090 | 60.90% |
| Glucocorticoid receptor binding | + | 0.7766 | 77.66% |
| Aromatase binding | - | 0.5886 | 58.86% |
| PPAR gamma | + | 0.7740 | 77.40% |
| Honey bee toxicity | - | 0.9268 | 92.68% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7004 | 70.04% |
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 | 96.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.99% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.75% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.37% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.18% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.22% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.62% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.94% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.60% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.07% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.95% | 93.00% |
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 | 102148279 |
| LOTUS | LTS0050050 |
| wikiData | Q105132007 |