(17R)-13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-4,7-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione
| Internal ID | 431c556e-e5d3-4f20-809b-e63b6cbc89c0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | (17R)-13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-4,7-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H16O9/c1-6-4-9(25-3)7(2)14-10(6)17(22)27-15-8(5-20)13(21)11-12(16(15)26-14)19(24)28-18(11)23/h4,19-21,24H,5H2,1-3H3/t19-/m1/s1 |
| InChI Key | WMIUETMYAHXNHP-LJQANCHMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H16O9 |
| Molecular Weight | 388.30 g/mol |
| Exact Mass | 388.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (17R)-13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-4,7-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c8640ce0-859e-11ee-b254-1189e7d05919.jpg "2D Structure of (17R)-13,17-dihydroxy-12-(hydroxymethyl)-5-methoxy-4,7-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9119 | 91.19% |
| Caco-2 | + | 0.5305 | 53.05% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5312 | 53.12% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.7028 | 70.28% |
| OATP1B3 inhibitior | - | 0.2414 | 24.14% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7015 | 70.15% |
| P-glycoprotein inhibitior | - | 0.6538 | 65.38% |
| P-glycoprotein substrate | - | 0.7697 | 76.97% |
| CYP3A4 substrate | + | 0.5799 | 57.99% |
| CYP2C9 substrate | - | 0.5831 | 58.31% |
| CYP2D6 substrate | - | 0.8508 | 85.08% |
| CYP3A4 inhibition | - | 0.6822 | 68.22% |
| CYP2C9 inhibition | + | 0.5175 | 51.75% |
| CYP2C19 inhibition | - | 0.6205 | 62.05% |
| CYP2D6 inhibition | - | 0.9325 | 93.25% |
| CYP1A2 inhibition | - | 0.7945 | 79.45% |
| CYP2C8 inhibition | + | 0.6182 | 61.82% |
| CYP inhibitory promiscuity | - | 0.5417 | 54.17% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.6060 | 60.60% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.4836 | 48.36% |
| Skin irritation | - | 0.8177 | 81.77% |
| Skin corrosion | - | 0.9565 | 95.65% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5381 | 53.81% |
| Micronuclear | + | 0.6674 | 66.74% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8187 | 81.87% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.9121 | 91.21% |
| Acute Oral Toxicity (c) | III | 0.4819 | 48.19% |
| Estrogen receptor binding | + | 0.8631 | 86.31% |
| Androgen receptor binding | + | 0.5352 | 53.52% |
| Thyroid receptor binding | - | 0.5674 | 56.74% |
| Glucocorticoid receptor binding | + | 0.7933 | 79.33% |
| Aromatase binding | + | 0.6307 | 63.07% |
| PPAR gamma | + | 0.7147 | 71.47% |
| Honey bee toxicity | - | 0.8686 | 86.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9438 | 94.38% |
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 | 97.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.04% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.48% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.39% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.18% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.21% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.80% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.72% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.44% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.63% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.26% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.30% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.14% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.18% | 85.14% |
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 | 163041040 |
| LOTUS | LTS0214522 |
| wikiData | Q105308613 |