(1R,3R,6R,13R,18R,19S,21S,23R)-9-methoxy-10-methyl-4,17-dioxa-2,14,22-triazaheptacyclo[11.10.0.02,6.03,21.07,12.014,18.019,23]tricosa-7(12),9-diene-8,11-dione
| Internal ID | c4ff6724-5ae3-4ad7-83e9-52c475bfea99 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones |
| IUPAC Name | (1R,3R,6R,13R,18R,19S,21S,23R)-9-methoxy-10-methyl-4,17-dioxa-2,14,22-triazaheptacyclo[11.10.0.02,6.03,21.07,12.014,18.019,23]tricosa-7(12),9-diene-8,11-dione |
| SMILES (Canonical) | CC1=C(C(=O)C2=C(C1=O)C3C4C5C(CC(N5)C6N4C2CO6)C7N3CCO7)OC |
| SMILES (Isomeric) | CC1=C(C(=O)C2=C(C1=O)[C@@H]3[C@H]4[C@H]5[C@H](C[C@H](N5)[C@@H]6N4[C@H]2CO6)[C@@H]7N3CCO7)OC |
| InChI | InChI=1S/C20H23N3O5/c1-7-16(24)12-11(17(25)18(7)26-2)10-6-28-20-9-5-8-13(21-9)15(23(10)20)14(12)22-3-4-27-19(8)22/h8-10,13-15,19-21H,3-6H2,1-2H3/t8-,9-,10-,13+,14+,15+,19+,20+/m0/s1 |
| InChI Key | SUTMOLYEXFFQAC-OPERTHDMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H23N3O5 |
| Molecular Weight | 385.40 g/mol |
| Exact Mass | 385.16377084 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.83 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,3R,6R,13R,18R,19S,21S,23R)-9-methoxy-10-methyl-4,17-dioxa-2,14,22-triazaheptacyclo[11.10.0.02,6.03,21.07,12.014,18.019,23]tricosa-7(12),9-diene-8,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/92f56680-85e4-11ee-97b8-710002070666.jpg "2D Structure of (1R,3R,6R,13R,18R,19S,21S,23R)-9-methoxy-10-methyl-4,17-dioxa-2,14,22-triazaheptacyclo[11.10.0.02,6.03,21.07,12.014,18.019,23]tricosa-7(12),9-diene-8,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9793 | 97.93% |
| Caco-2 | - | 0.5361 | 53.61% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5804 | 58.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9111 | 91.11% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.6488 | 64.88% |
| BSEP inhibitior | + | 0.7356 | 73.56% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5792 | 57.92% |
| CYP3A4 substrate | + | 0.6508 | 65.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7914 | 79.14% |
| CYP3A4 inhibition | - | 0.9231 | 92.31% |
| CYP2C9 inhibition | - | 0.8457 | 84.57% |
| CYP2C19 inhibition | - | 0.8759 | 87.59% |
| CYP2D6 inhibition | - | 0.9143 | 91.43% |
| CYP1A2 inhibition | - | 0.8050 | 80.50% |
| CYP2C8 inhibition | - | 0.6315 | 63.15% |
| CYP inhibitory promiscuity | - | 0.8792 | 87.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4940 | 49.40% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9764 | 97.64% |
| Skin irritation | - | 0.7714 | 77.14% |
| Skin corrosion | - | 0.9287 | 92.87% |
| Ames mutagenesis | + | 0.5230 | 52.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6772 | 67.72% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8699 | 86.99% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.4554 | 45.54% |
| Acute Oral Toxicity (c) | III | 0.5651 | 56.51% |
| Estrogen receptor binding | + | 0.5439 | 54.39% |
| Androgen receptor binding | + | 0.7258 | 72.58% |
| Thyroid receptor binding | - | 0.6105 | 61.05% |
| Glucocorticoid receptor binding | + | 0.5644 | 56.44% |
| Aromatase binding | - | 0.6193 | 61.93% |
| PPAR gamma | + | 0.6508 | 65.08% |
| Honey bee toxicity | - | 0.5709 | 57.09% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.6586 | 65.86% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.94% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.64% | 85.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.51% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.77% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.86% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.17% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.59% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.64% | 94.66% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.34% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.96% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.50% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.22% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163028206 |
| LOTUS | LTS0260281 |
| wikiData | Q105261441 |