Talathermophilin C
| Internal ID | 88d4f2db-36ae-4787-ab95-2b0f2c4100ba |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | (3S)-3-[[7,7-dimethyl-2-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-3-yl]methyl]piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H27N3O3/c1-6-22(2,3)20-15(11-16-21(28)24-12-18(27)25-16)13-7-8-17-14(19(13)26-20)9-10-23(4,5)29-17/h6-10,16,26H,1,11-12H2,2-5H3,(H,24,28)(H,25,27)/t16-/m0/s1 |
| InChI Key | UAKYLMMIOJWJCB-INIZCTEOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H27N3O3 |
| Molecular Weight | 393.50 g/mol |
| Exact Mass | 393.20524173 g/mol |
| Topological Polar Surface Area (TPSA) | 83.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEBI:69028 |
| Q27137370 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9814 | 98.14% |
| Caco-2 | - | 0.7555 | 75.55% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7154 | 71.54% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.8470 | 84.70% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9457 | 94.57% |
| P-glycoprotein inhibitior | + | 0.6469 | 64.69% |
| P-glycoprotein substrate | + | 0.7252 | 72.52% |
| CYP3A4 substrate | + | 0.6741 | 67.41% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8226 | 82.26% |
| CYP3A4 inhibition | + | 0.5331 | 53.31% |
| CYP2C9 inhibition | - | 0.6173 | 61.73% |
| CYP2C19 inhibition | - | 0.5506 | 55.06% |
| CYP2D6 inhibition | - | 0.8633 | 86.33% |
| CYP1A2 inhibition | - | 0.6481 | 64.81% |
| CYP2C8 inhibition | + | 0.5762 | 57.62% |
| CYP inhibitory promiscuity | + | 0.6986 | 69.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5568 | 55.68% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9814 | 98.14% |
| Skin irritation | - | 0.7912 | 79.12% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6501 | 65.01% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.8384 | 83.84% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6301 | 63.01% |
| Acute Oral Toxicity (c) | III | 0.5567 | 55.67% |
| Estrogen receptor binding | + | 0.7005 | 70.05% |
| Androgen receptor binding | + | 0.6530 | 65.30% |
| Thyroid receptor binding | + | 0.7521 | 75.21% |
| Glucocorticoid receptor binding | + | 0.7439 | 74.39% |
| Aromatase binding | + | 0.6424 | 64.24% |
| PPAR gamma | + | 0.7914 | 79.14% |
| Honey bee toxicity | - | 0.7846 | 78.46% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8770 | 87.70% |
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 | 99.11% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.57% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.18% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.36% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 96.03% | 89.76% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.34% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.51% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.89% | 94.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.41% | 92.88% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.98% | 93.99% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 90.98% | 95.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.45% | 90.08% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 89.43% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.19% | 94.73% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.98% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.38% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.30% | 92.97% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.08% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.65% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.04% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.80% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.54% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.19% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.00% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.74% | 96.90% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 80.52% | 81.14% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.16% | 96.39% |
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 | 56602276 |
| LOTUS | LTS0219230 |
| wikiData | Q27137370 |