Aspochalasin W
| Internal ID | 7de0b9b2-3bca-4a57-8ebf-980b66c59de7 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles |
| IUPAC Name | (1R,3R,9E,11R,12S,15R,16S)-12-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,5,18-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H37NO4S/c1-13(2)10-19-21-15(4)16(5)22(28)18-11-14(3)8-7-9-17(27)12-20(31-6)23(29)25(18,21)24(30)26-19/h11,13,18-22,28H,7-10,12H2,1-6H3,(H,26,30)/b14-11+/t18-,19-,20+,21-,22+,25-/m0/s1 |
| InChI Key | DZPUAJGOIULLKE-JMMJSHQGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H37NO4S |
| Molecular Weight | 447.60 g/mol |
| Exact Mass | 447.24432984 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (1R,3R,9E,11R,12S,15R,16S)-12-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo(9.7.0.01,15)octadeca-9,13-diene-2,5,18-trione |
| (1R,3R,9E,11R,12S,15R,16S)-12-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,5,18-trione |
| RefChem:115207 |
| CHEBI:207772 |
| (1R,3R,9E,11R,12S,15R,16S)-12-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,5,18-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.5125 | 51.25% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5950 | 59.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8889 | 88.89% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5572 | 55.72% |
| BSEP inhibitior | + | 0.5923 | 59.23% |
| P-glycoprotein inhibitior | - | 0.5476 | 54.76% |
| P-glycoprotein substrate | + | 0.6038 | 60.38% |
| CYP3A4 substrate | + | 0.6293 | 62.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8345 | 83.45% |
| CYP3A4 inhibition | - | 0.8436 | 84.36% |
| CYP2C9 inhibition | - | 0.7438 | 74.38% |
| CYP2C19 inhibition | - | 0.7424 | 74.24% |
| CYP2D6 inhibition | - | 0.9165 | 91.65% |
| CYP1A2 inhibition | - | 0.7397 | 73.97% |
| CYP2C8 inhibition | - | 0.6090 | 60.90% |
| CYP inhibitory promiscuity | - | 0.7794 | 77.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5483 | 54.83% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9742 | 97.42% |
| Skin irritation | - | 0.7210 | 72.10% |
| Skin corrosion | - | 0.9057 | 90.57% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6010 | 60.10% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6107 | 61.07% |
| skin sensitisation | - | 0.8238 | 82.38% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8342 | 83.42% |
| Acute Oral Toxicity (c) | III | 0.5013 | 50.13% |
| Estrogen receptor binding | - | 0.5872 | 58.72% |
| Androgen receptor binding | + | 0.6553 | 65.53% |
| Thyroid receptor binding | + | 0.5417 | 54.17% |
| Glucocorticoid receptor binding | + | 0.7481 | 74.81% |
| Aromatase binding | - | 0.4903 | 49.03% |
| PPAR gamma | + | 0.6885 | 68.85% |
| Honey bee toxicity | - | 0.7710 | 77.10% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9270 | 92.70% |
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 | 98.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.25% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.30% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.03% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.11% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.94% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.65% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.18% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.58% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.56% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.24% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.95% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.18% | 90.08% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.77% | 93.04% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.66% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.39% | 93.03% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.20% | 97.23% |
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 | 139586880 |
| LOTUS | LTS0152782 |
| wikiData | Q77516706 |