11-hydroxy-8-[(1R)-1-hydroxyethyl]-1-methoxytetracene-5,12-dione
| Internal ID | 7d306598-3c28-4000-ba26-624ac897b02f |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 11-hydroxy-8-[(1R)-1-hydroxyethyl]-1-methoxytetracene-5,12-dione |
| SMILES (Canonical) | CC(C1=CC2=CC3=C(C(=C2C=C1)O)C(=O)C4=C(C3=O)C=CC=C4OC)O |
| SMILES (Isomeric) | C[C@H](C1=CC2=CC3=C(C(=C2C=C1)O)C(=O)C4=C(C3=O)C=CC=C4OC)O |
| InChI | InChI=1S/C21H16O5/c1-10(22)11-6-7-13-12(8-11)9-15-18(20(13)24)21(25)17-14(19(15)23)4-3-5-16(17)26-2/h3-10,22,24H,1-2H3/t10-/m1/s1 |
| InChI Key | MRQBUXYQSVPJOZ-SNVBAGLBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H16O5 |
| Molecular Weight | 348.30 g/mol |
| Exact Mass | 348.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 11-hydroxy-8-[(1R)-1-hydroxyethyl]-1-methoxytetracene-5,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/11-hydroxy-8-1r-1-hydroxyethyl-1-methoxytetracene-512-dione.jpg "2D Structure of 11-hydroxy-8-[(1R)-1-hydroxyethyl]-1-methoxytetracene-5,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.7015 | 70.15% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8793 | 87.93% |
| OATP2B1 inhibitior | - | 0.7123 | 71.23% |
| OATP1B1 inhibitior | + | 0.9240 | 92.40% |
| OATP1B3 inhibitior | + | 0.9583 | 95.83% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.5657 | 56.57% |
| P-glycoprotein inhibitior | - | 0.5504 | 55.04% |
| P-glycoprotein substrate | + | 0.5581 | 55.81% |
| CYP3A4 substrate | + | 0.5651 | 56.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7789 | 77.89% |
| CYP3A4 inhibition | - | 0.7920 | 79.20% |
| CYP2C9 inhibition | - | 0.5134 | 51.34% |
| CYP2C19 inhibition | - | 0.6622 | 66.22% |
| CYP2D6 inhibition | - | 0.6897 | 68.97% |
| CYP1A2 inhibition | + | 0.9394 | 93.94% |
| CYP2C8 inhibition | - | 0.6526 | 65.26% |
| CYP inhibitory promiscuity | - | 0.6486 | 64.86% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7629 | 76.29% |
| Carcinogenicity (trinary) | Non-required | 0.5761 | 57.61% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.5253 | 52.53% |
| Skin irritation | - | 0.6551 | 65.51% |
| Skin corrosion | - | 0.9706 | 97.06% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8612 | 86.12% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.9543 | 95.43% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5409 | 54.09% |
| Acute Oral Toxicity (c) | II | 0.7516 | 75.16% |
| Estrogen receptor binding | + | 0.8025 | 80.25% |
| Androgen receptor binding | + | 0.7069 | 70.69% |
| Thyroid receptor binding | - | 0.5113 | 51.13% |
| Glucocorticoid receptor binding | + | 0.6090 | 60.90% |
| Aromatase binding | + | 0.5678 | 56.78% |
| PPAR gamma | + | 0.6762 | 67.62% |
| Honey bee toxicity | - | 0.7693 | 76.93% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9706 | 97.06% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.87% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.33% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 97.22% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.14% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.53% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.62% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.24% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.15% | 89.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.46% | 90.20% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.26% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 88.97% | 96.67% |
| CHEMBL4422 | O14842 | Free fatty acid receptor 1 | 88.78% | 93.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.64% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.43% | 86.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.49% | 83.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.95% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.36% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.64% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.74% | 90.71% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 83.44% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.03% | 93.03% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.09% | 89.62% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.04% | 94.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.54% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.46% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163000816 |
| LOTUS | LTS0269267 |
| wikiData | Q105170813 |