(1S,12S,12aS,12bR)-1,4,9,12,12b-pentahydroxy-2,11,12,12a-tetrahydro-1H-perylene-3,10-dione
| Internal ID | 3ed7fe5b-76e4-4544-9c9f-2c0f86f4b10c |
| Taxonomy | Benzenoids > Perylenequinones |
| IUPAC Name | (1S,12S,12aS,12bR)-1,4,9,12,12b-pentahydroxy-2,11,12,12a-tetrahydro-1H-perylene-3,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O7/c21-9-3-1-7-8-2-4-10(22)17-12(24)6-14(26)20(27,18(8)17)19-13(25)5-11(23)16(9)15(7)19/h1-4,13-14,19,21-22,25-27H,5-6H2/t13-,14-,19+,20-/m0/s1 |
| InChI Key | UDIDBNJPZHIJMU-LHHVKLHASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H16O7 |
| Molecular Weight | 368.30 g/mol |
| Exact Mass | 368.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.94 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9276 | 92.76% |
| Caco-2 | - | 0.7779 | 77.79% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5548 | 55.48% |
| OATP2B1 inhibitior | - | 0.7013 | 70.13% |
| OATP1B1 inhibitior | + | 0.9297 | 92.97% |
| OATP1B3 inhibitior | + | 0.9675 | 96.75% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7352 | 73.52% |
| P-glycoprotein inhibitior | - | 0.8927 | 89.27% |
| P-glycoprotein substrate | - | 0.6956 | 69.56% |
| CYP3A4 substrate | + | 0.5308 | 53.08% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8122 | 81.22% |
| CYP3A4 inhibition | - | 0.7734 | 77.34% |
| CYP2C9 inhibition | - | 0.9097 | 90.97% |
| CYP2C19 inhibition | - | 0.9177 | 91.77% |
| CYP2D6 inhibition | - | 0.8550 | 85.50% |
| CYP1A2 inhibition | - | 0.7198 | 71.98% |
| CYP2C8 inhibition | - | 0.8217 | 82.17% |
| CYP inhibitory promiscuity | - | 0.9614 | 96.14% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8932 | 89.32% |
| Carcinogenicity (trinary) | Non-required | 0.4773 | 47.73% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.5363 | 53.63% |
| Skin irritation | - | 0.5113 | 51.13% |
| Skin corrosion | - | 0.8665 | 86.65% |
| Ames mutagenesis | + | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6173 | 61.73% |
| Micronuclear | + | 0.6659 | 66.59% |
| Hepatotoxicity | + | 0.5303 | 53.03% |
| skin sensitisation | - | 0.6593 | 65.93% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6730 | 67.30% |
| Acute Oral Toxicity (c) | III | 0.6363 | 63.63% |
| Estrogen receptor binding | + | 0.5869 | 58.69% |
| Androgen receptor binding | + | 0.6751 | 67.51% |
| Thyroid receptor binding | - | 0.6342 | 63.42% |
| Glucocorticoid receptor binding | + | 0.7614 | 76.14% |
| Aromatase binding | - | 0.6538 | 65.38% |
| PPAR gamma | + | 0.7823 | 78.23% |
| Honey bee toxicity | - | 0.8493 | 84.93% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9474 | 94.74% |
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 | 97.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.83% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.03% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.36% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.49% | 99.15% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.25% | 96.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.05% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.61% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.61% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.14% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.24% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.41% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.36% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.24% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.88% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.85% | 96.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.80% | 97.05% |
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 | 102335569 |
| LOTUS | LTS0156613 |
| wikiData | Q105270374 |