(17R)-13,17-dihydroxy-5-methoxy-4,7,12-trimethyl-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 | a1d525e3-0c70-44e0-a81f-1c99807536fe |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | (17R)-13,17-dihydroxy-5-methoxy-4,7,12-trimethyl-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) | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C)OC |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)O[C@H]4O)C)OC |
| InChI | InChI=1S/C19H16O8/c1-6-5-9(24-4)7(2)14-10(6)17(21)26-15-8(3)13(20)11-12(16(15)25-14)19(23)27-18(11)22/h5,19-20,23H,1-4H3/t19-/m1/s1 |
| InChI Key | PGRWVCGZKIXMQW-LJQANCHMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H16O8 |
| Molecular Weight | 372.30 g/mol |
| Exact Mass | 372.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (17R)-13,17-dihydroxy-5-methoxy-4,7,12-trimethyl-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/2023/11/1050f660-85b2-11ee-b8ad-9de5e27c6d34.jpg "2D Structure of (17R)-13,17-dihydroxy-5-methoxy-4,7,12-trimethyl-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 | + | 0.9633 | 96.33% |
| Caco-2 | + | 0.6167 | 61.67% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7209 | 72.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7221 | 72.21% |
| OATP1B3 inhibitior | - | 0.5316 | 53.16% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7730 | 77.30% |
| P-glycoprotein inhibitior | - | 0.6590 | 65.90% |
| P-glycoprotein substrate | - | 0.8398 | 83.98% |
| CYP3A4 substrate | + | 0.5509 | 55.09% |
| CYP2C9 substrate | - | 0.5796 | 57.96% |
| CYP2D6 substrate | - | 0.8534 | 85.34% |
| CYP3A4 inhibition | - | 0.7345 | 73.45% |
| CYP2C9 inhibition | - | 0.7529 | 75.29% |
| CYP2C19 inhibition | - | 0.6610 | 66.10% |
| CYP2D6 inhibition | - | 0.8587 | 85.87% |
| CYP1A2 inhibition | - | 0.6968 | 69.68% |
| CYP2C8 inhibition | + | 0.5331 | 53.31% |
| CYP inhibitory promiscuity | - | 0.6351 | 63.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Danger | 0.4586 | 45.86% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | + | 0.5265 | 52.65% |
| Skin irritation | - | 0.7827 | 78.27% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6972 | 69.72% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8633 | 86.33% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8364 | 83.64% |
| Acute Oral Toxicity (c) | II | 0.6115 | 61.15% |
| Estrogen receptor binding | + | 0.7798 | 77.98% |
| Androgen receptor binding | + | 0.5270 | 52.70% |
| Thyroid receptor binding | - | 0.5522 | 55.22% |
| Glucocorticoid receptor binding | + | 0.7120 | 71.20% |
| Aromatase binding | + | 0.5914 | 59.14% |
| PPAR gamma | + | 0.6980 | 69.80% |
| Honey bee toxicity | - | 0.8441 | 84.41% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9774 | 97.74% |
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 | 97.86% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.09% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.36% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.38% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.89% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.78% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.64% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.60% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.86% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.80% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.73% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.19% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.90% | 98.75% |
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 | 162983461 |
| LOTUS | LTS0016196 |
| wikiData | Q105208634 |