9,13,14-Trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
| Internal ID | 1548d909-73f5-41cf-b5b5-d67a9722e8f4 |
| Taxonomy | Alkaloids and derivatives > Cytochalasans > Aspochalasins |
| IUPAC Name | 9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H35NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)24(18,22)23(28)25-20/h12-14,17-18,20,22H,6-11H2,1-5H3,(H,25,28) |
| InChI Key | YQEDSESCWJZLEZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H35NO3 |
| Molecular Weight | 385.50 g/mol |
| Exact Mass | 385.26169398 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 9,13,14-Trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione](https://plantaedb.com/storage/docs/compounds/2023/11/91314-trimethyl-16-2-methylpropyl-17-azatricyclo9700115octadeca-912-diene-2518-trione.jpg "2D Structure of 9,13,14-Trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.6577 | 65.77% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6702 | 67.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9137 | 91.37% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7230 | 72.30% |
| P-glycoprotein inhibitior | + | 0.5856 | 58.56% |
| P-glycoprotein substrate | + | 0.5167 | 51.67% |
| CYP3A4 substrate | + | 0.5888 | 58.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8388 | 83.88% |
| CYP3A4 inhibition | - | 0.8980 | 89.80% |
| CYP2C9 inhibition | - | 0.6100 | 61.00% |
| CYP2C19 inhibition | - | 0.5809 | 58.09% |
| CYP2D6 inhibition | - | 0.8952 | 89.52% |
| CYP1A2 inhibition | - | 0.6887 | 68.87% |
| CYP2C8 inhibition | - | 0.8351 | 83.51% |
| CYP inhibitory promiscuity | + | 0.5520 | 55.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5542 | 55.42% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9884 | 98.84% |
| Skin irritation | - | 0.7151 | 71.51% |
| Skin corrosion | - | 0.8598 | 85.98% |
| Ames mutagenesis | - | 0.6137 | 61.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7247 | 72.47% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5301 | 53.01% |
| skin sensitisation | - | 0.8105 | 81.05% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7998 | 79.98% |
| Acute Oral Toxicity (c) | III | 0.5679 | 56.79% |
| Estrogen receptor binding | + | 0.6147 | 61.47% |
| Androgen receptor binding | + | 0.6043 | 60.43% |
| Thyroid receptor binding | + | 0.5514 | 55.14% |
| Glucocorticoid receptor binding | + | 0.7303 | 73.03% |
| Aromatase binding | + | 0.5795 | 57.95% |
| PPAR gamma | + | 0.6612 | 66.12% |
| Honey bee toxicity | - | 0.8285 | 82.85% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8955 | 89.55% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.53% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.74% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.72% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.71% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.82% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.08% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.45% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.36% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.64% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.29% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.52% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.71% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.43% | 99.23% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.76% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.08% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.20% | 93.40% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.09% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.98% | 93.56% |
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 | 162937881 |
| LOTUS | LTS0260411 |
| wikiData | Q105352174 |