[(1S,3S,4S,7R,8S,9R)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,6-diazapentacyclo[7.4.0.01,6.02,4.03,7]tridec-11-en-8-yl]methyl carbamate
| Internal ID | 1c1f86d5-e81c-49ee-8d03-33a9d7a51629 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline quinones |
| IUPAC Name | [(1S,3S,4S,7R,8S,9R)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,6-diazapentacyclo[7.4.0.01,6.02,4.03,7]tridec-11-en-8-yl]methyl carbamate |
| SMILES (Canonical) | CC1=C(C(=O)C2C(C3(C4C5N4C2(C1=O)N3C5)OC)COC(=O)N)OC |
| SMILES (Isomeric) | CC1=C(C(=O)[C@@H]2[C@H]([C@]3([C@@H]4[C@H]5N4[C@]2(C1=O)N3C5)OC)COC(=O)N)OC |
| InChI | InChI=1S/C16H19N3O6/c1-6-11(23-2)10(20)9-7(5-25-14(17)22)16(24-3)12-8-4-18(16)15(9,13(6)21)19(8)12/h7-9,12H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,9+,12+,15-,16-,19?/m1/s1 |
| InChI Key | LVZWYDBGPFFALC-FSCMACQNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H19N3O6 |
| Molecular Weight | 349.34 g/mol |
| Exact Mass | 349.12738533 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -1.18 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,4S,7R,8S,9R)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,6-diazapentacyclo[7.4.0.01,6.02,4.03,7]tridec-11-en-8-yl]methyl carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/66976480-80b9-11ee-b8df-6f8e6d340f67.jpg "2D Structure of [(1S,3S,4S,7R,8S,9R)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,6-diazapentacyclo[7.4.0.01,6.02,4.03,7]tridec-11-en-8-yl]methyl carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9572 | 95.72% |
| Caco-2 | + | 0.5679 | 56.79% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4087 | 40.87% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9366 | 93.66% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6313 | 63.13% |
| P-glycoprotein inhibitior | - | 0.7136 | 71.36% |
| P-glycoprotein substrate | - | 0.5104 | 51.04% |
| CYP3A4 substrate | + | 0.6188 | 61.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8652 | 86.52% |
| CYP3A4 inhibition | - | 0.8768 | 87.68% |
| CYP2C9 inhibition | - | 0.7893 | 78.93% |
| CYP2C19 inhibition | - | 0.5141 | 51.41% |
| CYP2D6 inhibition | - | 0.6916 | 69.16% |
| CYP1A2 inhibition | + | 0.5240 | 52.40% |
| CYP2C8 inhibition | - | 0.7765 | 77.65% |
| CYP inhibitory promiscuity | - | 0.6264 | 62.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Danger | 0.4419 | 44.19% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9583 | 95.83% |
| Skin irritation | - | 0.7687 | 76.87% |
| Skin corrosion | - | 0.9255 | 92.55% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5116 | 51.16% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6092 | 60.92% |
| skin sensitisation | - | 0.8464 | 84.64% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7476 | 74.76% |
| Acute Oral Toxicity (c) | III | 0.4049 | 40.49% |
| Estrogen receptor binding | + | 0.8299 | 82.99% |
| Androgen receptor binding | + | 0.7142 | 71.42% |
| Thyroid receptor binding | + | 0.6834 | 68.34% |
| Glucocorticoid receptor binding | + | 0.6113 | 61.13% |
| Aromatase binding | - | 0.6302 | 63.02% |
| PPAR gamma | + | 0.7741 | 77.41% |
| Honey bee toxicity | - | 0.9110 | 91.10% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7289 | 72.89% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.38% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.10% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.52% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.18% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.19% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.94% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.94% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.88% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.50% | 98.95% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 82.68% | 94.05% |
| CHEMBL5028 | O14672 | ADAM10 | 81.27% | 97.50% |
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 | 101649376 |
| LOTUS | LTS0015099 |
| wikiData | Q105158162 |