5,9,17-Trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione
| Internal ID | 067d7b23-5962-46be-9cb9-cff709b64946 |
| Taxonomy | Benzenoids > Perylenequinones |
| IUPAC Name | 5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione |
| SMILES (Canonical) | C1C(C2C3C4C(O4)C(=O)C5=C(C=CC(=C35)C6=C2C(=C(C=C6)O)C1=O)O)O |
| SMILES (Isomeric) | C1C(C2C3C4C(O4)C(=O)C5=C(C=CC(=C35)C6=C2C(=C(C=C6)O)C1=O)O)O |
| InChI | InChI=1S/C20H14O6/c21-8-3-1-6-7-2-4-9(22)16-13(7)17(19-20(26-19)18(16)25)15-11(24)5-10(23)14(8)12(6)15/h1-4,11,15,17,19-22,24H,5H2 |
| InChI Key | JHMQRCUWXPACCR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H14O6 |
| Molecular Weight | 350.30 g/mol |
| Exact Mass | 350.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,9,17-Trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8b3ddf20-86a9-11ee-8843-cdb8556e47ee.jpg "2D Structure of 5,9,17-Trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9609 | 96.09% |
| Caco-2 | - | 0.6895 | 68.95% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5594 | 55.94% |
| OATP2B1 inhibitior | - | 0.5740 | 57.40% |
| OATP1B1 inhibitior | + | 0.9116 | 91.16% |
| OATP1B3 inhibitior | + | 0.9601 | 96.01% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7545 | 75.45% |
| P-glycoprotein inhibitior | - | 0.8675 | 86.75% |
| P-glycoprotein substrate | - | 0.8142 | 81.42% |
| CYP3A4 substrate | + | 0.5161 | 51.61% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7963 | 79.63% |
| CYP3A4 inhibition | - | 0.8204 | 82.04% |
| CYP2C9 inhibition | - | 0.6330 | 63.30% |
| CYP2C19 inhibition | - | 0.7508 | 75.08% |
| CYP2D6 inhibition | - | 0.8044 | 80.44% |
| CYP1A2 inhibition | - | 0.6619 | 66.19% |
| CYP2C8 inhibition | - | 0.9011 | 90.11% |
| CYP inhibitory promiscuity | - | 0.8853 | 88.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5286 | 52.86% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | + | 0.6996 | 69.96% |
| Skin irritation | - | 0.5435 | 54.35% |
| Skin corrosion | - | 0.9376 | 93.76% |
| Ames mutagenesis | + | 0.8363 | 83.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8108 | 81.08% |
| Micronuclear | + | 0.8059 | 80.59% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7702 | 77.02% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.8751 | 87.51% |
| Acute Oral Toxicity (c) | II | 0.4010 | 40.10% |
| Estrogen receptor binding | - | 0.4848 | 48.48% |
| Androgen receptor binding | + | 0.7401 | 74.01% |
| Thyroid receptor binding | - | 0.6981 | 69.81% |
| Glucocorticoid receptor binding | + | 0.6738 | 67.38% |
| Aromatase binding | - | 0.7458 | 74.58% |
| PPAR gamma | + | 0.6942 | 69.42% |
| Honey bee toxicity | - | 0.8875 | 88.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8530 | 85.30% |
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 | 98.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.69% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.23% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.40% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.67% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.66% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.54% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.39% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.74% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.92% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.92% | 85.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.60% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.68% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.21% | 92.94% |
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 | 139586513 |
| LOTUS | LTS0014433 |
| wikiData | Q104169541 |