7-(2-Methylpropyl)-4-(2-methylpropylidene)-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione
| Internal ID | 4b18ba0c-72b3-4350-858b-f07aacee53d3 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones |
| IUPAC Name | 7-(2-methylpropyl)-4-(2-methylpropylidene)-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione |
| SMILES (Canonical) | CC(C)CC1C(=O)NC(=CC(C)C)C2=NC3=C(C=CC=CO3)C(=O)N12 |
| SMILES (Isomeric) | CC(C)CC1C(=O)NC(=CC(C)C)C2=NC3=C(C=CC=CO3)C(=O)N12 |
| InChI | InChI=1S/C19H23N3O3/c1-11(2)9-14-16-21-18-13(7-5-6-8-25-18)19(24)22(16)15(10-12(3)4)17(23)20-14/h5-9,11-12,15H,10H2,1-4H3,(H,20,23) |
| InChI Key | QPNGJZKIEDZQIV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H23N3O3 |
| Molecular Weight | 341.40 g/mol |
| Exact Mass | 341.17394160 g/mol |
| Topological Polar Surface Area (TPSA) | 71.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 7-(2-Methylpropyl)-4-(2-methylpropylidene)-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4ef15d90-7f75-11ee-bdd9-5bf8fae3e332.jpg "2D Structure of 7-(2-Methylpropyl)-4-(2-methylpropylidene)-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.6883 | 68.83% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5913 | 59.13% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8860 | 88.60% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8203 | 82.03% |
| BSEP inhibitior | + | 0.8155 | 81.55% |
| P-glycoprotein inhibitior | - | 0.5713 | 57.13% |
| P-glycoprotein substrate | - | 0.5790 | 57.90% |
| CYP3A4 substrate | + | 0.5919 | 59.19% |
| CYP2C9 substrate | - | 0.7921 | 79.21% |
| CYP2D6 substrate | - | 0.8770 | 87.70% |
| CYP3A4 inhibition | - | 0.6401 | 64.01% |
| CYP2C9 inhibition | - | 0.6028 | 60.28% |
| CYP2C19 inhibition | - | 0.6158 | 61.58% |
| CYP2D6 inhibition | - | 0.8967 | 89.67% |
| CYP1A2 inhibition | + | 0.7635 | 76.35% |
| CYP2C8 inhibition | + | 0.5105 | 51.05% |
| CYP inhibitory promiscuity | - | 0.5692 | 56.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6469 | 64.69% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9706 | 97.06% |
| Skin irritation | - | 0.8095 | 80.95% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3966 | 39.66% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5679 | 56.79% |
| skin sensitisation | - | 0.8641 | 86.41% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5100 | 51.00% |
| Acute Oral Toxicity (c) | III | 0.5261 | 52.61% |
| Estrogen receptor binding | + | 0.7255 | 72.55% |
| Androgen receptor binding | - | 0.5397 | 53.97% |
| Thyroid receptor binding | + | 0.5869 | 58.69% |
| Glucocorticoid receptor binding | + | 0.7376 | 73.76% |
| Aromatase binding | + | 0.6211 | 62.11% |
| PPAR gamma | + | 0.5971 | 59.71% |
| Honey bee toxicity | - | 0.8785 | 87.85% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8808 | 88.08% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.56% | 89.63% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.27% | 92.97% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.05% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.94% | 98.95% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 91.76% | 89.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.30% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.51% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.39% | 90.08% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.10% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.55% | 94.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.49% | 85.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.83% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.12% | 85.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.86% | 88.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.23% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.90% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.62% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.69% | 94.73% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.61% | 85.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.94% | 86.33% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.91% | 89.44% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.72% | 96.67% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.29% | 95.71% |
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 | 85432319 |
| LOTUS | LTS0248060 |
| wikiData | Q104196066 |