Monocillin Iii
| Internal ID | 0faba376-7675-42a1-be9b-eb75ec231fe3 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (4R,6R,8R,11E)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione |
| SMILES (Canonical) | CC1CC2C(O2)CCC=CC(=O)CC3=C(C(=CC(=C3)O)O)C(=O)O1 |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]2[C@H](O2)CC/C=C/C(=O)CC3=C(C(=CC(=C3)O)O)C(=O)O1 |
| InChI | InChI=1S/C18H20O6/c1-10-6-16-15(24-16)5-3-2-4-12(19)7-11-8-13(20)9-14(21)17(11)18(22)23-10/h2,4,8-10,15-16,20-21H,3,5-7H2,1H3/b4-2+/t10-,15-,16-/m1/s1 |
| InChI Key | XFALPAMSDFFXGY-XLFSOCHTSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H20O6 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL404204 |
| (4R,6R,8R,11E)-17,19-Dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9149 | 91.49% |
| Caco-2 | - | 0.6029 | 60.29% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7425 | 74.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8938 | 89.38% |
| OATP1B3 inhibitior | + | 0.9540 | 95.40% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5816 | 58.16% |
| P-glycoprotein inhibitior | - | 0.7408 | 74.08% |
| P-glycoprotein substrate | - | 0.7902 | 79.02% |
| CYP3A4 substrate | + | 0.5941 | 59.41% |
| CYP2C9 substrate | - | 0.8051 | 80.51% |
| CYP2D6 substrate | - | 0.8736 | 87.36% |
| CYP3A4 inhibition | + | 0.5926 | 59.26% |
| CYP2C9 inhibition | - | 0.7550 | 75.50% |
| CYP2C19 inhibition | - | 0.7348 | 73.48% |
| CYP2D6 inhibition | - | 0.8683 | 86.83% |
| CYP1A2 inhibition | - | 0.5439 | 54.39% |
| CYP2C8 inhibition | - | 0.6341 | 63.41% |
| CYP inhibitory promiscuity | - | 0.9181 | 91.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9254 | 92.54% |
| Carcinogenicity (trinary) | Non-required | 0.5981 | 59.81% |
| Eye corrosion | - | 0.9700 | 97.00% |
| Eye irritation | - | 0.8585 | 85.85% |
| Skin irritation | - | 0.6569 | 65.69% |
| Skin corrosion | - | 0.9290 | 92.90% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4007 | 40.07% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7394 | 73.94% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6450 | 64.50% |
| Acute Oral Toxicity (c) | III | 0.4436 | 44.36% |
| Estrogen receptor binding | + | 0.6737 | 67.37% |
| Androgen receptor binding | + | 0.6899 | 68.99% |
| Thyroid receptor binding | - | 0.6838 | 68.38% |
| Glucocorticoid receptor binding | + | 0.8100 | 81.00% |
| Aromatase binding | + | 0.5991 | 59.91% |
| PPAR gamma | + | 0.6052 | 60.52% |
| Honey bee toxicity | - | 0.9092 | 90.92% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9743 | 97.43% |
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 | 98.53% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.15% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.46% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.58% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.08% | 96.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.89% | 95.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.50% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.26% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.16% | 96.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.89% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.89% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.55% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.48% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.04% | 86.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.02% | 93.10% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.56% | 96.12% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.50% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.86% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.82% | 100.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 81.95% | 91.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.82% | 95.89% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.91% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.65% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.54% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23305941 |
| LOTUS | LTS0154030 |
| wikiData | Q105326890 |