Terreumol C
| Internal ID | 5837cb10-cfe0-44d3-8197-8ae5f3098357 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | (3S,5R,8Z)-12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H20O5/c1-9-5-4-6-17(2)16(22-17)15(20)13-10(7-9)14(19)12(21-3)8-11(13)18/h5,8,16,18-19H,4,6-7H2,1-3H3/b9-5-/t16-,17-/m1/s1 |
| InChI Key | GZXQQAXUUCDUEA-VANPALJFSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C17H20O5 |
| Molecular Weight | 304.34 g/mol |
| Exact Mass | 304.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL2409096 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.8113 | 81.13% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6853 | 68.53% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9018 | 90.18% |
| OATP1B3 inhibitior | + | 0.9073 | 90.73% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6635 | 66.35% |
| BSEP inhibitior | - | 0.5691 | 56.91% |
| P-glycoprotein inhibitior | - | 0.9076 | 90.76% |
| P-glycoprotein substrate | - | 0.8517 | 85.17% |
| CYP3A4 substrate | + | 0.6418 | 64.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8120 | 81.20% |
| CYP3A4 inhibition | - | 0.6110 | 61.10% |
| CYP2C9 inhibition | - | 0.6275 | 62.75% |
| CYP2C19 inhibition | + | 0.5809 | 58.09% |
| CYP2D6 inhibition | - | 0.8933 | 89.33% |
| CYP1A2 inhibition | + | 0.8598 | 85.98% |
| CYP2C8 inhibition | + | 0.4895 | 48.95% |
| CYP inhibitory promiscuity | - | 0.7886 | 78.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.6123 | 61.23% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.7227 | 72.27% |
| Skin irritation | - | 0.6660 | 66.60% |
| Skin corrosion | - | 0.9445 | 94.45% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4103 | 41.03% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7732 | 77.32% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5613 | 56.13% |
| Acute Oral Toxicity (c) | III | 0.3599 | 35.99% |
| Estrogen receptor binding | + | 0.6232 | 62.32% |
| Androgen receptor binding | + | 0.5879 | 58.79% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8383 | 83.83% |
| Aromatase binding | - | 0.4838 | 48.38% |
| PPAR gamma | + | 0.7322 | 73.22% |
| Honey bee toxicity | - | 0.8487 | 84.87% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9859 | 98.59% |
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 | 99.54% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.40% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.11% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.52% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.18% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.31% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.31% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.24% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.95% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.01% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.17% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.49% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.43% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.42% | 92.62% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.50% | 96.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.22% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.83% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.41% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.54% | 91.07% |
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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| PubChem | 71746816 |
| LOTUS | LTS0002131 |
| wikiData | Q77567286 |