Terreumol A
| Internal ID | 4ac81fd6-7032-4276-b0a4-7f594c852119 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | (3S,5R,8R,10S)-13,16-dihydroxy-14-methoxy-5,10-dimethyl-4,9-dioxatetracyclo[10.4.0.03,5.08,10]hexadeca-1(12),13,15-trien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H20O6/c1-16-5-4-11-17(2,22-11)7-8-12(14(20)15(16)23-16)9(18)6-10(21-3)13(8)19/h6,11,15,18-19H,4-5,7H2,1-3H3/t11-,15-,16-,17+/m1/s1 |
| InChI Key | KLHZTHGOEWAZJD-AHBIMHKDSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H20O6 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 91.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL2409095 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9753 | 97.53% |
| Caco-2 | + | 0.7362 | 73.62% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7477 | 74.77% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8981 | 89.81% |
| OATP1B3 inhibitior | + | 0.8654 | 86.54% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | - | 0.6262 | 62.62% |
| P-glycoprotein inhibitior | - | 0.8759 | 87.59% |
| P-glycoprotein substrate | - | 0.8063 | 80.63% |
| CYP3A4 substrate | + | 0.6490 | 64.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8018 | 80.18% |
| CYP3A4 inhibition | - | 0.6512 | 65.12% |
| CYP2C9 inhibition | - | 0.8198 | 81.98% |
| CYP2C19 inhibition | - | 0.7230 | 72.30% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | + | 0.7141 | 71.41% |
| CYP2C8 inhibition | - | 0.6959 | 69.59% |
| CYP inhibitory promiscuity | - | 0.9385 | 93.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6019 | 60.19% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.8339 | 83.39% |
| Skin irritation | - | 0.6694 | 66.94% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5723 | 57.23% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8331 | 83.31% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4936 | 49.36% |
| Acute Oral Toxicity (c) | III | 0.4847 | 48.47% |
| Estrogen receptor binding | + | 0.7637 | 76.37% |
| Androgen receptor binding | + | 0.6320 | 63.20% |
| Thyroid receptor binding | + | 0.5511 | 55.11% |
| Glucocorticoid receptor binding | + | 0.8577 | 85.77% |
| Aromatase binding | + | 0.6477 | 64.77% |
| PPAR gamma | + | 0.6562 | 65.62% |
| Honey bee toxicity | - | 0.8793 | 87.93% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5351 | 53.51% |
| Fish aquatic toxicity | + | 0.9470 | 94.70% |
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 | 99.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.46% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.11% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.99% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.95% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.86% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.94% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.79% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.52% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.26% | 96.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.81% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.14% | 93.40% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.99% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.95% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.62% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.38% | 97.09% |
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 | 71746814 |
| LOTUS | LTS0012666 |
| wikiData | Q77370262 |