Aspochalasin V
| Internal ID | 98209277-ef71-4853-8b2a-c0aef0ae6d93 |
| Taxonomy | Alkaloids and derivatives > Cytochalasans > Aspochalasins |
| IUPAC Name | (1S,3R,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H37NO3S/c1-14(2)10-20-22-17(5)16(4)12-18-11-15(3)8-7-9-19(27)13-21(30-6)23(28)25(18,22)24(29)26-20/h11-12,14,17-18,20-22H,7-10,13H2,1-6H3,(H,26,29)/b15-11+/t17-,18+,20+,21-,22+,25+/m1/s1 |
| InChI Key | SKBNNAZECLMWGM-URDOSIFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H37NO3S |
| Molecular Weight | 431.60 g/mol |
| Exact Mass | 431.24941522 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| (1S,3R,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo(9.7.0.01,15)octadeca-9,12-diene-2,5,18-trione |
| (1S,3R,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulfanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione |
| RefChem:115206 |
| CHEBI:205550 |
| (1S,3R,9E,11S,14S,15R,16S)-9,13,14-trimethyl-16-(2-methylpropyl)-3-methylsulanyl-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.5592 | 55.92% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6030 | 60.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8981 | 89.81% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8003 | 80.03% |
| P-glycoprotein inhibitior | + | 0.6181 | 61.81% |
| P-glycoprotein substrate | + | 0.6100 | 61.00% |
| CYP3A4 substrate | + | 0.6217 | 62.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8452 | 84.52% |
| CYP3A4 inhibition | - | 0.9029 | 90.29% |
| CYP2C9 inhibition | - | 0.6216 | 62.16% |
| CYP2C19 inhibition | - | 0.6011 | 60.11% |
| CYP2D6 inhibition | - | 0.8883 | 88.83% |
| CYP1A2 inhibition | - | 0.6203 | 62.03% |
| CYP2C8 inhibition | - | 0.6698 | 66.98% |
| CYP inhibitory promiscuity | - | 0.5441 | 54.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5673 | 56.73% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9817 | 98.17% |
| Skin irritation | - | 0.7365 | 73.65% |
| Skin corrosion | - | 0.8787 | 87.87% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6616 | 66.16% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5767 | 57.67% |
| skin sensitisation | - | 0.8072 | 80.72% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8537 | 85.37% |
| Acute Oral Toxicity (c) | III | 0.5461 | 54.61% |
| Estrogen receptor binding | + | 0.5277 | 52.77% |
| Androgen receptor binding | + | 0.6825 | 68.25% |
| Thyroid receptor binding | + | 0.5447 | 54.47% |
| Glucocorticoid receptor binding | + | 0.7526 | 75.26% |
| Aromatase binding | + | 0.6233 | 62.33% |
| PPAR gamma | + | 0.7153 | 71.53% |
| Honey bee toxicity | - | 0.7454 | 74.54% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9073 | 90.73% |
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 | 97.98% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.42% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.30% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.47% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.06% | 89.63% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.64% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.37% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.37% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.51% | 94.45% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.99% | 86.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.98% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.87% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.34% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.73% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.80% | 96.90% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.72% | 97.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.00% | 86.33% |
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 | 76900500 |
| LOTUS | LTS0148774 |
| wikiData | Q77425182 |