12-Methylspiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,3'-indole]-3,14-dione
| Internal ID | 18a146cd-cb01-4414-81ac-b0d45b9b8084 |
| Taxonomy | Organoheterocyclic compounds > Pyridopyrimidines |
| IUPAC Name | 12-methylspiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,3'-indole]-3,14-dione |
| SMILES (Canonical) | CC12C3=NC4=CC=CC=C4C(=O)N3C(CC15C=NC6=CC=CC=C56)C(=O)N2 |
| SMILES (Isomeric) | CC12C3=NC4=CC=CC=C4C(=O)N3C(CC15C=NC6=CC=CC=C56)C(=O)N2 |
| InChI | InChI=1S/C21H16N4O2/c1-20-19-23-14-8-4-2-6-12(14)18(27)25(19)16(17(26)24-20)10-21(20)11-22-15-9-5-3-7-13(15)21/h2-9,11,16H,10H2,1H3,(H,24,26) |
| InChI Key | UGJOAVUFFONAPW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H16N4O2 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.12732577 g/mol |
| Topological Polar Surface Area (TPSA) | 74.10 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 12-Methylspiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,3'-indole]-3,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c8ef2350-85b7-11ee-ae0a-3d5934236f44.jpg "2D Structure of 12-Methylspiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,3'-indole]-3,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | - | 0.6595 | 65.95% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4765 | 47.65% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.9180 | 91.80% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6848 | 68.48% |
| BSEP inhibitior | + | 0.8116 | 81.16% |
| P-glycoprotein inhibitior | - | 0.6978 | 69.78% |
| P-glycoprotein substrate | - | 0.5777 | 57.77% |
| CYP3A4 substrate | + | 0.6548 | 65.48% |
| CYP2C9 substrate | - | 0.7898 | 78.98% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.5984 | 59.84% |
| CYP2C9 inhibition | - | 0.6705 | 67.05% |
| CYP2C19 inhibition | - | 0.6051 | 60.51% |
| CYP2D6 inhibition | - | 0.8859 | 88.59% |
| CYP1A2 inhibition | + | 0.6520 | 65.20% |
| CYP2C8 inhibition | + | 0.5168 | 51.68% |
| CYP inhibitory promiscuity | - | 0.7321 | 73.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6284 | 62.84% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9955 | 99.55% |
| Skin irritation | - | 0.8086 | 80.86% |
| Skin corrosion | - | 0.9489 | 94.89% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6702 | 67.02% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8723 | 87.23% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5208 | 52.08% |
| Acute Oral Toxicity (c) | II | 0.5588 | 55.88% |
| Estrogen receptor binding | + | 0.6759 | 67.59% |
| Androgen receptor binding | + | 0.6696 | 66.96% |
| Thyroid receptor binding | + | 0.6036 | 60.36% |
| Glucocorticoid receptor binding | + | 0.5938 | 59.38% |
| Aromatase binding | + | 0.6479 | 64.79% |
| PPAR gamma | + | 0.6897 | 68.97% |
| Honey bee toxicity | - | 0.8756 | 87.56% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.3633 | 36.33% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.97% | 99.23% |
| CHEMBL204 | P00734 | Thrombin | 95.75% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.84% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.62% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.04% | 85.14% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 90.57% | 96.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.51% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.48% | 98.59% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.32% | 94.62% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.04% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.85% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.27% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.28% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.93% | 94.75% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 85.40% | 95.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.09% | 92.67% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.98% | 92.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.01% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162899332 |
| LOTUS | LTS0073693 |
| wikiData | Q104198185 |