16alpha-methylaspochalasin J
| Internal ID | 8b614fef-0ddd-4201-ad6c-97dc358cc228 |
| Taxonomy | Alkaloids and derivatives > Cytochalasans > Aspochalasins |
| IUPAC Name | (1R,6S,8S,12S,15S,16S,17S)-6-hydroxy-8,10,14,15-tetramethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H37NO4/c1-14(2)9-21-23-18(6)17(5)13-19-11-15(3)10-16(4)12-20(27)7-8-22(28)30-25(19,23)24(29)26-21/h7-8,11,13-14,16,18-21,23,27H,9-10,12H2,1-6H3,(H,26,29)/t16-,18+,19-,20+,21-,23-,25+/m0/s1 |
| InChI Key | ORYHRHGVSOQILB-BAFAARCQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H37NO4 |
| Molecular Weight | 415.60 g/mol |
| Exact Mass | 415.27225866 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9514 | 95.14% |
| Caco-2 | - | 0.5317 | 53.17% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4446 | 44.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8486 | 84.86% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8850 | 88.50% |
| P-glycoprotein inhibitior | - | 0.5210 | 52.10% |
| P-glycoprotein substrate | + | 0.6474 | 64.74% |
| CYP3A4 substrate | + | 0.6460 | 64.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8885 | 88.85% |
| CYP3A4 inhibition | - | 0.9340 | 93.40% |
| CYP2C9 inhibition | - | 0.8316 | 83.16% |
| CYP2C19 inhibition | - | 0.8703 | 87.03% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.9240 | 92.40% |
| CYP2C8 inhibition | - | 0.7112 | 71.12% |
| CYP inhibitory promiscuity | - | 0.6597 | 65.97% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Danger | 0.4095 | 40.95% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9815 | 98.15% |
| Skin irritation | - | 0.7350 | 73.50% |
| Skin corrosion | - | 0.9071 | 90.71% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6478 | 64.78% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6142 | 61.42% |
| skin sensitisation | - | 0.7851 | 78.51% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6199 | 61.99% |
| Acute Oral Toxicity (c) | III | 0.4294 | 42.94% |
| Estrogen receptor binding | + | 0.6552 | 65.52% |
| Androgen receptor binding | + | 0.6843 | 68.43% |
| Thyroid receptor binding | + | 0.5408 | 54.08% |
| Glucocorticoid receptor binding | + | 0.7908 | 79.08% |
| Aromatase binding | + | 0.6777 | 67.77% |
| PPAR gamma | + | 0.7148 | 71.48% |
| Honey bee toxicity | - | 0.7838 | 78.38% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.6671 | 66.71% |
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 | 98.26% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.53% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.75% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.18% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.26% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.32% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.99% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.90% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.03% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.46% | 93.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.58% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.18% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.43% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.36% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.02% | 98.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.57% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.80% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.47% | 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 | 146682507 |
| LOTUS | LTS0114778 |
| wikiData | Q105198585 |