Aspochalasin O
| Internal ID | b9eae9a8-2a2b-49de-802b-b6f7bbb69173 |
| Taxonomy | Alkaloids and derivatives > Cytochalasans > Aspochalasins |
| IUPAC Name | (1S,3R,6R,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-3-(2-oxopropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H39NO5/c1-14(2)9-21-24-18(6)16(4)11-20-10-15(3)7-8-22(30)23(31)13-19(12-17(5)29)25(32)27(20,24)26(33)28-21/h10-11,14,18-22,24,30H,7-9,12-13H2,1-6H3,(H,28,33)/b15-10+/t18-,19-,20+,21+,22-,24+,27+/m1/s1 |
| InChI Key | JUCPANRNKTTWAB-GEPXZTCASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H39NO5 |
| Molecular Weight | 457.60 g/mol |
| Exact Mass | 457.28282334 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | - | 0.5803 | 58.03% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6656 | 66.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8645 | 86.45% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6072 | 60.72% |
| BSEP inhibitior | + | 0.8384 | 83.84% |
| P-glycoprotein inhibitior | - | 0.4537 | 45.37% |
| P-glycoprotein substrate | + | 0.6676 | 66.76% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8255 | 82.55% |
| CYP3A4 inhibition | - | 0.8889 | 88.89% |
| CYP2C9 inhibition | - | 0.8195 | 81.95% |
| CYP2C19 inhibition | - | 0.8512 | 85.12% |
| CYP2D6 inhibition | - | 0.9396 | 93.96% |
| CYP1A2 inhibition | - | 0.8222 | 82.22% |
| CYP2C8 inhibition | - | 0.6029 | 60.29% |
| CYP inhibitory promiscuity | - | 0.8259 | 82.59% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5440 | 54.40% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9673 | 96.73% |
| Skin irritation | - | 0.6890 | 68.90% |
| Skin corrosion | - | 0.9136 | 91.36% |
| Ames mutagenesis | - | 0.6591 | 65.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5665 | 56.65% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5517 | 55.17% |
| skin sensitisation | - | 0.8254 | 82.54% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8658 | 86.58% |
| Acute Oral Toxicity (c) | III | 0.4819 | 48.19% |
| Estrogen receptor binding | + | 0.6758 | 67.58% |
| Androgen receptor binding | + | 0.7195 | 71.95% |
| Thyroid receptor binding | + | 0.5175 | 51.75% |
| Glucocorticoid receptor binding | + | 0.8217 | 82.17% |
| Aromatase binding | + | 0.6698 | 66.98% |
| PPAR gamma | + | 0.7393 | 73.93% |
| Honey bee toxicity | - | 0.8112 | 81.12% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8938 | 89.38% |
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 | 98.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.96% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.68% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.47% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.24% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.53% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.39% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.99% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.56% | 97.25% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.27% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.98% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.38% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.34% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.98% | 96.47% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.91% | 86.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.38% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.18% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.05% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.73% | 90.08% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.55% | 90.93% |
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 | 44471186 |
| LOTUS | LTS0014769 |
| wikiData | Q75052834 |