Tricholomalide C
| Internal ID | 344dfa15-ed92-442e-8291-842a5254a8a2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (3aR,4R,5aS,6S,9aR)-4-hydroxy-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione |
| SMILES (Canonical) | CC(C)C1CC(=O)C2=CC3(C(CC(=O)O3)(C(CC12C)O)C)C(=C)CO |
| SMILES (Isomeric) | CC(C)[C@@H]1CC(=O)C2=C[C@]3([C@](CC(=O)O3)([C@@H](C[C@@]12C)O)C)C(=C)CO |
| InChI | InChI=1S/C20H28O5/c1-11(2)13-6-15(22)14-7-20(12(3)10-21)19(5,9-17(24)25-20)16(23)8-18(13,14)4/h7,11,13,16,21,23H,3,6,8-10H2,1-2,4-5H3/t13-,16+,18-,19+,20+/m0/s1 |
| InChI Key | LAUXGJSHPLNZHD-LVQIXTDASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 647851-59-0 |
| CHEMBL444145 |
| LAUXGJSHPLNZHD-LVQIXTDASA- |
| DTXSID601047798 |
| (3aR,4R,5aS,6S,9aR)-4-hydroxy-9a-(3-hydroxyprop-1-en-2-yl)-3a,5a-dimethyl-6-propan-2-yl-4,5,6,7-tetrahydro-3H-azuleno[7,6-b]furan-2,8-dione |
| InChI=1/C20H28O5/c1-11(2)13-6-15(22)14-7-20(12(3)10-21)19(5,9-17(24)25-20)16(23)8-18(13,14)4/h7,11,13,16,21,23H,3,6,8-10H2,1-2,4-5H3/t13-,16+,18-,19+,20+/m0/s1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.6836 | 68.36% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7142 | 71.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8813 | 88.13% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.8181 | 81.81% |
| BSEP inhibitior | - | 0.8555 | 85.55% |
| P-glycoprotein inhibitior | - | 0.7656 | 76.56% |
| P-glycoprotein substrate | - | 0.6315 | 63.15% |
| CYP3A4 substrate | + | 0.6077 | 60.77% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8902 | 89.02% |
| CYP3A4 inhibition | - | 0.6082 | 60.82% |
| CYP2C9 inhibition | - | 0.7494 | 74.94% |
| CYP2C19 inhibition | - | 0.8800 | 88.00% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | - | 0.7678 | 76.78% |
| CYP2C8 inhibition | - | 0.7803 | 78.03% |
| CYP inhibitory promiscuity | - | 0.9506 | 95.06% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5476 | 54.76% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.8587 | 85.87% |
| Skin irritation | - | 0.5901 | 59.01% |
| Skin corrosion | - | 0.9327 | 93.27% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5588 | 55.88% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8043 | 80.43% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6713 | 67.13% |
| Acute Oral Toxicity (c) | III | 0.4367 | 43.67% |
| Estrogen receptor binding | + | 0.5791 | 57.91% |
| Androgen receptor binding | + | 0.6231 | 62.31% |
| Thyroid receptor binding | + | 0.6528 | 65.28% |
| Glucocorticoid receptor binding | + | 0.7542 | 75.42% |
| Aromatase binding | + | 0.7205 | 72.05% |
| PPAR gamma | - | 0.6880 | 68.80% |
| Honey bee toxicity | - | 0.7340 | 73.40% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.67% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.05% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.68% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.15% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.06% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.79% | 97.09% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.03% | 80.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.65% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.15% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.99% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.34% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.05% | 91.49% |
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 | 9997897 |
| LOTUS | LTS0205389 |
| wikiData | Q77506120 |