13-Hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.02,14.03,11.07,11]nonadec-4-ene-10,12,15-trione
| Internal ID | 1ac6d257-a9c1-4511-bc1f-b0f49dfe0d67 |
| Taxonomy | Alkaloids and derivatives > Cytochalasans > Aspochalasins |
| IUPAC Name | 13-hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.02,14.03,11.07,11]nonadec-4-ene-10,12,15-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H33NO5/c1-10(2)8-14-17-12(4)11(3)9-13-18-16(19(26)15-6-7-23(18,5)30-15)20(27)21(28)24(13,17)22(29)25-14/h9-10,12-18,20,27H,6-8H2,1-5H3,(H,25,29) |
| InChI Key | AUNPAALTSVXOPF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H33NO5 |
| Molecular Weight | 415.50 g/mol |
| Exact Mass | 415.23587315 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 13-Hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.02,14.03,11.07,11]nonadec-4-ene-10,12,15-trione](https://plantaedb.com/storage/docs/compounds/2023/11/441a8660-8274-11ee-b5dd-0bd25c1e0dc8.jpg "2D Structure of 13-Hydroxy-1,5,6-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[14.2.1.02,14.03,11.07,11]nonadec-4-ene-10,12,15-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | - | 0.5895 | 58.95% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5195 | 51.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8554 | 85.54% |
| OATP1B3 inhibitior | + | 0.9530 | 95.30% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7072 | 70.72% |
| BSEP inhibitior | - | 0.8239 | 82.39% |
| P-glycoprotein inhibitior | - | 0.7208 | 72.08% |
| P-glycoprotein substrate | + | 0.5912 | 59.12% |
| CYP3A4 substrate | + | 0.6404 | 64.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8376 | 83.76% |
| CYP3A4 inhibition | - | 0.9203 | 92.03% |
| CYP2C9 inhibition | - | 0.8243 | 82.43% |
| CYP2C19 inhibition | - | 0.8657 | 86.57% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.8396 | 83.96% |
| CYP2C8 inhibition | - | 0.6577 | 65.77% |
| CYP inhibitory promiscuity | - | 0.8484 | 84.84% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4332 | 43.32% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9744 | 97.44% |
| Skin irritation | - | 0.7109 | 71.09% |
| Skin corrosion | - | 0.8885 | 88.85% |
| Ames mutagenesis | - | 0.6245 | 62.45% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6901 | 69.01% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5888 | 58.88% |
| skin sensitisation | - | 0.8056 | 80.56% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7175 | 71.75% |
| Acute Oral Toxicity (c) | III | 0.4724 | 47.24% |
| Estrogen receptor binding | + | 0.6519 | 65.19% |
| Androgen receptor binding | + | 0.6888 | 68.88% |
| Thyroid receptor binding | + | 0.5429 | 54.29% |
| Glucocorticoid receptor binding | + | 0.7138 | 71.38% |
| Aromatase binding | + | 0.5426 | 54.26% |
| PPAR gamma | + | 0.6414 | 64.14% |
| Honey bee toxicity | - | 0.8044 | 80.44% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.3790 | 37.90% |
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 | 96.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.79% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.34% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.15% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.21% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 90.91% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.38% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.38% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.94% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.07% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.66% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.51% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.44% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.28% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.05% | 100.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.82% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.28% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.21% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.75% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.15% | 96.90% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.45% | 97.25% |
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 | 75078866 |
| LOTUS | LTS0026483 |
| wikiData | Q104919066 |