7,13-Dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione
| Internal ID | 6c1ca4d3-5fa5-4168-9ab6-dc118248e7da |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 7,13-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H12O8/c21-8-4-5-11-15-13(8)16(24)17-18(25-17)20(15)27-10-3-1-2-7-9(22)6-12(23)19(26-11,28-20)14(7)10/h1-5,12,17-18,21,23H,6H2 |
| InChI Key | FAKYINCHLIYJDP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H12O8 |
| Molecular Weight | 380.30 g/mol |
| Exact Mass | 380.05321734 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.11 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 7,13-Dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/af7e19a0-85ab-11ee-883c-51f5f69ecb50.jpg "2D Structure of 7,13-Dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaene-5,15-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8942 | 89.42% |
| Caco-2 | - | 0.7901 | 79.01% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6402 | 64.02% |
| OATP2B1 inhibitior | - | 0.5801 | 58.01% |
| OATP1B1 inhibitior | + | 0.8905 | 89.05% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6884 | 68.84% |
| P-glycoprotein inhibitior | - | 0.6673 | 66.73% |
| P-glycoprotein substrate | - | 0.7886 | 78.86% |
| CYP3A4 substrate | + | 0.5926 | 59.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8234 | 82.34% |
| CYP3A4 inhibition | - | 0.8636 | 86.36% |
| CYP2C9 inhibition | - | 0.8866 | 88.66% |
| CYP2C19 inhibition | - | 0.8902 | 89.02% |
| CYP2D6 inhibition | - | 0.9005 | 90.05% |
| CYP1A2 inhibition | - | 0.9504 | 95.04% |
| CYP2C8 inhibition | - | 0.6570 | 65.70% |
| CYP inhibitory promiscuity | - | 0.9789 | 97.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6122 | 61.22% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.7390 | 73.90% |
| Skin irritation | - | 0.6086 | 60.86% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8244 | 82.44% |
| Micronuclear | + | 0.8359 | 83.59% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7864 | 78.64% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.8803 | 88.03% |
| Acute Oral Toxicity (c) | II | 0.4314 | 43.14% |
| Estrogen receptor binding | + | 0.7977 | 79.77% |
| Androgen receptor binding | + | 0.7468 | 74.68% |
| Thyroid receptor binding | - | 0.6027 | 60.27% |
| Glucocorticoid receptor binding | + | 0.7114 | 71.14% |
| Aromatase binding | - | 0.4876 | 48.76% |
| PPAR gamma | + | 0.7888 | 78.88% |
| Honey bee toxicity | - | 0.8671 | 86.71% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7991 | 79.91% |
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 | 99.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.74% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.35% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.04% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.87% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.91% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.32% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.23% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.15% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.96% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.16% | 94.73% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.12% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.66% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.58% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.89% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.50% | 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 | 85134508 |
| LOTUS | LTS0188567 |
| wikiData | Q103818842 |