Trichosorbicillin A
| Internal ID | 21cf6cc7-6ec2-41d0-a1c3-0209ab20b7d6 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | (1S,2S,6S,7R,9S)-9-hydroxy-10-(1-hydroxyhexa-2,4-dienylidene)-3,7,9-trimethyl-3-azatricyclo[5.2.2.02,6]undecane-4,8,11-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H23NO5/c1-5-6-7-8-11(21)13-14-15-10(9-12(22)20(15)4)18(2,16(13)23)17(24)19(14,3)25/h5-8,10,14-15,21,25H,9H2,1-4H3/t10-,14+,15+,18-,19+/m1/s1 |
| InChI Key | MENBYVFGLMZQHZ-QAXCXDEWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H23NO5 |
| Molecular Weight | 345.40 g/mol |
| Exact Mass | 345.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 94.90 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (1S,2S,6S,7R,9S)-9-hydroxy-10-(1-hydroxyhexa-2,4-dienylidene)-3,7,9-trimethyl-3-azatricyclo[5.2.2.02,6]undecane-4,8,11-trione |
| (1S,2S,6S,7R,9S)-9-hydroxy-10-(1-hydroxyhexa-2,4-dienylidene)-3,7,9-trimethyl-3-azatricyclo(5.2.2.02,6)undecane-4,8,11-trione |
| RefChem:191285 |
| CHEBI:223337 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | + | 0.5800 | 58.00% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4073 | 40.73% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8960 | 89.60% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7164 | 71.64% |
| P-glycoprotein inhibitior | - | 0.7769 | 77.69% |
| P-glycoprotein substrate | - | 0.7047 | 70.47% |
| CYP3A4 substrate | + | 0.6012 | 60.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9034 | 90.34% |
| CYP3A4 inhibition | - | 0.9280 | 92.80% |
| CYP2C9 inhibition | - | 0.8736 | 87.36% |
| CYP2C19 inhibition | - | 0.8585 | 85.85% |
| CYP2D6 inhibition | - | 0.9026 | 90.26% |
| CYP1A2 inhibition | - | 0.8295 | 82.95% |
| CYP2C8 inhibition | - | 0.8188 | 81.88% |
| CYP inhibitory promiscuity | - | 0.8973 | 89.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4117 | 41.17% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9723 | 97.23% |
| Skin irritation | - | 0.7510 | 75.10% |
| Skin corrosion | - | 0.9158 | 91.58% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3950 | 39.50% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5230 | 52.30% |
| skin sensitisation | - | 0.8667 | 86.67% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5349 | 53.49% |
| Acute Oral Toxicity (c) | III | 0.4404 | 44.04% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.5932 | 59.32% |
| Thyroid receptor binding | - | 0.5098 | 50.98% |
| Glucocorticoid receptor binding | + | 0.7640 | 76.40% |
| Aromatase binding | + | 0.5391 | 53.91% |
| PPAR gamma | + | 0.6102 | 61.02% |
| Honey bee toxicity | - | 0.8445 | 84.45% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.3810 | 38.10% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.54% | 96.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 94.51% | 95.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.75% | 94.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.55% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.05% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.91% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.60% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.67% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.61% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.40% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.37% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.79% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.59% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.00% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720835 |
| LOTUS | LTS0226204 |
| wikiData | Q105162308 |