Tropolactone A
| Internal ID | 59a38cb8-177b-4b12-b3b5-661ffd1c61e8 |
| Taxonomy | Hydrocarbon derivatives > Tropones |
| IUPAC Name | methyl (1S,2S,3R,8R,11S)-3-hydroxy-2,7,7,11,14,17-hexamethyl-5,15-dioxo-6,12-dioxatetracyclo[9.9.0.02,8.013,19]icosa-13,16,18-triene-16-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O7/c1-13-10-15-11-17-25(5,33-22(15)14(2)21(29)20(13)23(30)31-7)9-8-16-24(3,4)32-19(28)12-18(27)26(16,17)6/h10,16-18,27H,8-9,11-12H2,1-7H3/t16-,17+,18+,25-,26-/m0/s1 |
| InChI Key | WNUMYPZZQQLDBA-LDWMDBKYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H34O7 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL5187537 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9605 | 96.05% |
| Caco-2 | + | 0.5379 | 53.79% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7657 | 76.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8344 | 83.44% |
| OATP1B3 inhibitior | + | 0.8859 | 88.59% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9266 | 92.66% |
| P-glycoprotein inhibitior | + | 0.6734 | 67.34% |
| P-glycoprotein substrate | - | 0.5637 | 56.37% |
| CYP3A4 substrate | + | 0.6940 | 69.40% |
| CYP2C9 substrate | - | 0.6099 | 60.99% |
| CYP2D6 substrate | - | 0.8526 | 85.26% |
| CYP3A4 inhibition | - | 0.7367 | 73.67% |
| CYP2C9 inhibition | - | 0.8638 | 86.38% |
| CYP2C19 inhibition | - | 0.8564 | 85.64% |
| CYP2D6 inhibition | - | 0.9329 | 93.29% |
| CYP1A2 inhibition | - | 0.6500 | 65.00% |
| CYP2C8 inhibition | + | 0.6475 | 64.75% |
| CYP inhibitory promiscuity | - | 0.9775 | 97.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6895 | 68.95% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8609 | 86.09% |
| Skin irritation | - | 0.7103 | 71.03% |
| Skin corrosion | - | 0.9295 | 92.95% |
| Ames mutagenesis | - | 0.7591 | 75.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5736 | 57.36% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | - | 0.8947 | 89.47% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5797 | 57.97% |
| Acute Oral Toxicity (c) | III | 0.3746 | 37.46% |
| Estrogen receptor binding | + | 0.8292 | 82.92% |
| Androgen receptor binding | + | 0.7268 | 72.68% |
| Thyroid receptor binding | + | 0.5723 | 57.23% |
| Glucocorticoid receptor binding | + | 0.8373 | 83.73% |
| Aromatase binding | + | 0.7715 | 77.15% |
| PPAR gamma | + | 0.6709 | 67.09% |
| Honey bee toxicity | - | 0.8696 | 86.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 | 98.49% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.75% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.42% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.06% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.25% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.27% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.17% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.70% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.49% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.44% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.93% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.55% | 93.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.81% | 96.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.69% | 96.43% |
| CHEMBL5028 | O14672 | ADAM10 | 81.45% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.20% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.18% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.98% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.56% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.49% | 91.19% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.11% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.08% | 100.00% |
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 | 16088003 |
| LOTUS | LTS0037198 |
| wikiData | Q77380101 |