Trichalasin F
| Internal ID | 1013f3cd-ae88-489d-86a8-daac818b0954 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1R,5R,6R,12S,15S,16S,17S)-5,6-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-10,13-diene-3,19-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H37NO5/c1-13(2)9-18-22-16(5)15(4)11-17-10-14(3)7-6-8-19(26)20(27)12-21(28)30-24(17,22)23(29)25-18/h10-11,13,16-20,22,26-27H,6-9,12H2,1-5H3,(H,25,29)/t16-,17+,18+,19-,20-,22+,24-/m1/s1 |
| InChI Key | SCJLXYAZSYMPRD-NFZUWLOISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H37NO5 |
| Molecular Weight | 419.60 g/mol |
| Exact Mass | 419.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9506 | 95.06% |
| Caco-2 | - | 0.5629 | 56.29% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6473 | 64.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8599 | 85.99% |
| OATP1B3 inhibitior | + | 0.9110 | 91.10% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | + | 0.7089 | 70.89% |
| P-glycoprotein inhibitior | - | 0.5623 | 56.23% |
| P-glycoprotein substrate | + | 0.5717 | 57.17% |
| CYP3A4 substrate | + | 0.6217 | 62.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8403 | 84.03% |
| CYP3A4 inhibition | - | 0.8369 | 83.69% |
| CYP2C9 inhibition | - | 0.8719 | 87.19% |
| CYP2C19 inhibition | - | 0.8873 | 88.73% |
| CYP2D6 inhibition | - | 0.9549 | 95.49% |
| CYP1A2 inhibition | - | 0.8785 | 87.85% |
| CYP2C8 inhibition | - | 0.7389 | 73.89% |
| CYP inhibitory promiscuity | - | 0.8571 | 85.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4411 | 44.11% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9822 | 98.22% |
| Skin irritation | - | 0.6921 | 69.21% |
| Skin corrosion | - | 0.9111 | 91.11% |
| Ames mutagenesis | - | 0.7691 | 76.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3920 | 39.20% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6392 | 63.92% |
| skin sensitisation | - | 0.8160 | 81.60% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7589 | 75.89% |
| Acute Oral Toxicity (c) | III | 0.5071 | 50.71% |
| Estrogen receptor binding | + | 0.6659 | 66.59% |
| Androgen receptor binding | + | 0.7052 | 70.52% |
| Thyroid receptor binding | + | 0.5302 | 53.02% |
| Glucocorticoid receptor binding | + | 0.7976 | 79.76% |
| Aromatase binding | + | 0.6760 | 67.60% |
| PPAR gamma | + | 0.6587 | 65.87% |
| Honey bee toxicity | - | 0.8369 | 83.69% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9336 | 93.36% |
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% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.72% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.74% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.41% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.60% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.26% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.65% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.25% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.84% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.15% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.13% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.72% | 94.45% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.84% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.24% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.88% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.79% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.25% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.99% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.62% | 88.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.38% | 94.73% |
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 | 139586189 |
| LOTUS | LTS0009140 |
| wikiData | Q77501019 |