CID 158556
| Internal ID | ad3e6a94-b732-4077-a4af-943b2886a014 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones |
| IUPAC Name | (1R,3R)-16-(hydroxymethyl)-13-methoxy-12-methyl-11,14-dioxo-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),12-diene-21-carbonitrile |
| SMILES (Canonical) | CC1=C(C(=O)C2=C(C1=O)C3C4C5C(CC(N5)C(N4C2CO)C#N)C6N3CCO6)OC |
| SMILES (Isomeric) | CC1=C(C(=O)C2=C(C1=O)C3C4C5[C@@H](C[C@@H](N5)C(N4C2CO)C#N)C6N3CCO6)OC |
| InChI | InChI=1S/C21H24N4O5/c1-8-18(27)14-13(19(28)20(8)29-2)12(7-26)25-11(6-22)10-5-9-15(23-10)17(25)16(14)24-3-4-30-21(9)24/h9-12,15-17,21,23,26H,3-5,7H2,1-2H3/t9-,10-,11?,12?,15?,16?,17?,21?/m1/s1 |
| InChI Key | UVAIYWZSCCGGSE-KWKRCTCSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H24N4O5 |
| Molecular Weight | 412.40 g/mol |
| Exact Mass | 412.17466988 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.31 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (1R,3R)-16-(Hydroxymethyl)-13-methoxy-12-methyl-11,14-dioxo-5-oxa-8,17,20-triazahexacyclo[15.3.1.03,19.04,8.09,18.010,15]henicosa-10(15),12-diene-21-carbonitrile |
| DTXSID80934410 |
| 4,6-Methano-5H-benz(h)oxazolo(3,2-a)pyrazino(3,2,1-de)(1,5)naphthyridine-7-carbonitrile, 1,2,3a,4,4a,6,7,9,10,13,13b,13c-dodecahydro-9-(hydroxymethyl)-11-methoxy-12-methyl-10,13-dioxo-, (3aS-(3aalpha,4alpha,4abeta,6alpha,7beta,9alpha,13bbeta,13cbeta))- |
| 9-(Hydroxymethyl)-11-methoxy-12-methyl-10,13-dioxo-1,2,3a,4,4a,6,7,9,10,13,13b,13c-dodecahydro-5H-4,6-methanobenzo[h][1,3]oxazolo[3,2-a]pyrazino[3,2,1-de][1,5]naphthyridine-7-carbonitrile |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9642 | 96.42% |
| Caco-2 | - | 0.6952 | 69.52% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5865 | 58.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8676 | 86.76% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.7012 | 70.12% |
| OCT2 inhibitior | - | 0.8349 | 83.49% |
| BSEP inhibitior | + | 0.5647 | 56.47% |
| P-glycoprotein inhibitior | - | 0.6097 | 60.97% |
| P-glycoprotein substrate | + | 0.5586 | 55.86% |
| CYP3A4 substrate | + | 0.6653 | 66.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7830 | 78.30% |
| CYP3A4 inhibition | - | 0.8180 | 81.80% |
| CYP2C9 inhibition | - | 0.8200 | 82.00% |
| CYP2C19 inhibition | - | 0.8801 | 88.01% |
| CYP2D6 inhibition | - | 0.9233 | 92.33% |
| CYP1A2 inhibition | - | 0.8341 | 83.41% |
| CYP2C8 inhibition | + | 0.5185 | 51.85% |
| CYP inhibitory promiscuity | - | 0.9225 | 92.25% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5304 | 53.04% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9791 | 97.91% |
| Skin irritation | - | 0.7634 | 76.34% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.5548 | 55.48% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7892 | 78.92% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5709 | 57.09% |
| skin sensitisation | - | 0.8653 | 86.53% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5718 | 57.18% |
| Acute Oral Toxicity (c) | III | 0.5697 | 56.97% |
| Estrogen receptor binding | - | 0.4940 | 49.40% |
| Androgen receptor binding | + | 0.6914 | 69.14% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5564 | 55.64% |
| Aromatase binding | - | 0.5415 | 54.15% |
| PPAR gamma | + | 0.6086 | 60.86% |
| Honey bee toxicity | - | 0.5803 | 58.03% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.8295 | 82.95% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.71% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.15% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.93% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.40% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.49% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.58% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.83% | 96.43% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 85.31% | 91.76% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.98% | 82.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.43% | 94.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.12% | 95.83% |
| CHEMBL5028 | O14672 | ADAM10 | 81.60% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.54% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 158556 |
| LOTUS | LTS0219578 |
| wikiData | Q105143830 |