(17R)-5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
| Internal ID | 484dc8b2-829c-409d-bb19-50c6638f4a66 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | (17R)-5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde |
| SMILES (Canonical) | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C=O)O |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)O[C@H]4O)C=O)O |
| InChI | InChI=1S/C18H12O9/c1-5-3-8(20)7(4-19)14-9(5)16(22)26-13-6(2)12(21)10-11(15(13)25-14)18(24)27-17(10)23/h3-4,18,20-21,24H,1-2H3/t18-/m1/s1 |
| InChI Key | IEVVSJFLBYOUCJ-GOSISDBHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H12O9 |
| Molecular Weight | 372.30 g/mol |
| Exact Mass | 372.04813196 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (17R)-5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/210b9c50-83c9-11ee-bae5-3f54e3e09fc4.jpg "2D Structure of (17R)-5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9658 | 96.58% |
| Caco-2 | + | 0.5442 | 54.42% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7862 | 78.62% |
| OATP2B1 inhibitior | - | 0.7094 | 70.94% |
| OATP1B1 inhibitior | - | 0.7739 | 77.39% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7452 | 74.52% |
| P-glycoprotein inhibitior | - | 0.7551 | 75.51% |
| P-glycoprotein substrate | - | 0.8511 | 85.11% |
| CYP3A4 substrate | + | 0.5143 | 51.43% |
| CYP2C9 substrate | - | 0.5762 | 57.62% |
| CYP2D6 substrate | - | 0.8664 | 86.64% |
| CYP3A4 inhibition | - | 0.8310 | 83.10% |
| CYP2C9 inhibition | + | 0.6149 | 61.49% |
| CYP2C19 inhibition | - | 0.5793 | 57.93% |
| CYP2D6 inhibition | - | 0.9034 | 90.34% |
| CYP1A2 inhibition | - | 0.6710 | 67.10% |
| CYP2C8 inhibition | + | 0.4787 | 47.87% |
| CYP inhibitory promiscuity | - | 0.7244 | 72.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.4511 | 45.11% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | + | 0.6363 | 63.63% |
| Skin irritation | - | 0.6065 | 60.65% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5325 | 53.25% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | - | 0.7833 | 78.33% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7359 | 73.59% |
| Acute Oral Toxicity (c) | II | 0.4696 | 46.96% |
| Estrogen receptor binding | + | 0.7832 | 78.32% |
| Androgen receptor binding | + | 0.6383 | 63.83% |
| Thyroid receptor binding | - | 0.6823 | 68.23% |
| Glucocorticoid receptor binding | + | 0.5935 | 59.35% |
| Aromatase binding | - | 0.6007 | 60.07% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8902 | 89.02% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9864 | 98.64% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.17% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.78% | 98.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.76% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.63% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.03% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.02% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.19% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.87% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.62% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.39% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.56% | 99.15% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.40% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.16% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.36% | 86.33% |
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 | 40469821 |
| LOTUS | LTS0195119 |
| wikiData | Q105111990 |