Trichodermone
| Internal ID | e4c8c913-6eeb-4e25-a4ae-95532f5be834 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1R,4'R,5R,5'S,8S)-1-methyl-5'-(2-methylpropyl)-4'-[(2S)-3-oxobutan-2-yl]spiro[2-oxatricyclo[6.4.1.04,13]tridec-4(13)-ene-5,3'-pyrrolidine]-2',3,6-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H33NO5/c1-12(2)10-16-18(13(3)14(4)26)24(22(29)25-16)17(27)11-15-8-6-7-9-23(5)19(15)20(24)21(28)30-23/h12-13,15-16,18H,6-11H2,1-5H3,(H,25,29)/t13-,15+,16+,18+,23-,24-/m1/s1 |
| InChI Key | WCSLFRZXNQREDG-UPKPFAIWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H33NO5 |
| Molecular Weight | 415.50 g/mol |
| Exact Mass | 415.23587315 g/mol |
| Topological Polar Surface Area (TPSA) | 89.50 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| RefChem:933341 |
| CHEBI:188907 |
| (1R,4'R,5R,5'S,8S)-1-methyl-5'-(2-methylpropyl)-4'-[(2S)-3-oxobutan-2-yl]spiro[2-oxatricyclo[6.4.1.04,13]tridec-4(13)-ene-5,3'-pyrrolidine]-2',3,6-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.5365 | 53.65% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6495 | 64.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8466 | 84.66% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.5678 | 56.78% |
| BSEP inhibitior | + | 0.7133 | 71.33% |
| P-glycoprotein inhibitior | + | 0.6380 | 63.80% |
| P-glycoprotein substrate | + | 0.5652 | 56.52% |
| CYP3A4 substrate | + | 0.6329 | 63.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9003 | 90.03% |
| CYP3A4 inhibition | - | 0.8163 | 81.63% |
| CYP2C9 inhibition | - | 0.7981 | 79.81% |
| CYP2C19 inhibition | - | 0.7739 | 77.39% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.7154 | 71.54% |
| CYP2C8 inhibition | + | 0.4616 | 46.16% |
| CYP inhibitory promiscuity | - | 0.6611 | 66.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4591 | 45.91% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9603 | 96.03% |
| Skin irritation | - | 0.6958 | 69.58% |
| Skin corrosion | - | 0.8829 | 88.29% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7167 | 71.67% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5801 | 58.01% |
| skin sensitisation | - | 0.8020 | 80.20% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6904 | 69.04% |
| Acute Oral Toxicity (c) | III | 0.5751 | 57.51% |
| Estrogen receptor binding | + | 0.7011 | 70.11% |
| Androgen receptor binding | + | 0.6577 | 65.77% |
| Thyroid receptor binding | + | 0.5741 | 57.41% |
| Glucocorticoid receptor binding | + | 0.8163 | 81.63% |
| Aromatase binding | + | 0.6459 | 64.59% |
| PPAR gamma | + | 0.7281 | 72.81% |
| Honey bee toxicity | - | 0.8589 | 85.89% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9694 | 96.94% |
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 | 98.14% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.29% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.61% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.02% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.23% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.77% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.49% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.25% | 93.03% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.21% | 98.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.62% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.50% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.81% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.99% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.13% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.71% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 83.37% | 98.24% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.07% | 89.63% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.88% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.21% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.40% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.30% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586605 |
| LOTUS | LTS0250077 |
| wikiData | Q77510086 |