3-hydroxy-6-(5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
| Internal ID | 894454c8-81a6-46b4-b289-10fb05aa1fa5 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 3-hydroxy-6-(5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione |
| SMILES (Canonical) | C1CC(=O)C2=C(C1C3=C4C(=O)C5C(O5)C(=O)C4=C(C=C3)O)C=CC=C2O |
| SMILES (Isomeric) | C1CC(=O)C2=C(C1C3=C4C(=O)C5C(O5)C(=O)C4=C(C=C3)O)C=CC=C2O |
| InChI | InChI=1S/C20H14O6/c21-11-3-1-2-9-8(4-6-12(22)14(9)11)10-5-7-13(23)16-15(10)17(24)19-20(26-19)18(16)25/h1-3,5,7-8,19-21,23H,4,6H2 |
| InChI Key | MQBNXACTQPQCQX-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) | 104.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3-hydroxy-6-(5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/53964fa0-8017-11ee-b2e9-3b2a1bb9b00d.jpg "2D Structure of 3-hydroxy-6-(5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9433 | 94.33% |
| Caco-2 | - | 0.8111 | 81.11% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7684 | 76.84% |
| OATP2B1 inhibitior | - | 0.5844 | 58.44% |
| OATP1B1 inhibitior | + | 0.9285 | 92.85% |
| OATP1B3 inhibitior | + | 0.9582 | 95.82% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7323 | 73.23% |
| P-glycoprotein inhibitior | - | 0.7951 | 79.51% |
| P-glycoprotein substrate | - | 0.9426 | 94.26% |
| CYP3A4 substrate | + | 0.5103 | 51.03% |
| CYP2C9 substrate | - | 0.6023 | 60.23% |
| CYP2D6 substrate | - | 0.7943 | 79.43% |
| CYP3A4 inhibition | - | 0.7474 | 74.74% |
| CYP2C9 inhibition | + | 0.6966 | 69.66% |
| CYP2C19 inhibition | - | 0.5844 | 58.44% |
| CYP2D6 inhibition | - | 0.8798 | 87.98% |
| CYP1A2 inhibition | + | 0.5082 | 50.82% |
| CYP2C8 inhibition | - | 0.7544 | 75.44% |
| CYP inhibitory promiscuity | - | 0.8011 | 80.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.5412 | 54.12% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.6697 | 66.97% |
| Skin irritation | - | 0.6146 | 61.46% |
| Skin corrosion | - | 0.9230 | 92.30% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7819 | 78.19% |
| Micronuclear | + | 0.5859 | 58.59% |
| Hepatotoxicity | + | 0.7461 | 74.61% |
| skin sensitisation | - | 0.8234 | 82.34% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7121 | 71.21% |
| Acute Oral Toxicity (c) | III | 0.3951 | 39.51% |
| Estrogen receptor binding | + | 0.6304 | 63.04% |
| Androgen receptor binding | + | 0.7469 | 74.69% |
| Thyroid receptor binding | - | 0.7163 | 71.63% |
| Glucocorticoid receptor binding | + | 0.6987 | 69.87% |
| Aromatase binding | - | 0.6939 | 69.39% |
| PPAR gamma | + | 0.7469 | 74.69% |
| Honey bee toxicity | - | 0.9529 | 95.29% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8617 | 86.17% |
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 | 98.23% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.74% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.83% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.33% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.95% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.04% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.30% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.60% | 89.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.49% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.87% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.70% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.85% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.55% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.25% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72762032 |
| LOTUS | LTS0109639 |
| wikiData | Q104171955 |