6,9-dihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
| Internal ID | b26c3b47-6e39-4b52-bae9-2208c3f447fc |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 6,9-dihydroxy-9-(1-hydroxyethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | CC(C1(CCC2=C(C3=C(C=C2C1)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)O)O |
| SMILES (Isomeric) | CC(C1(CCC2=C(C3=C(C=C2C1)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)O)O |
| InChI | InChI=1S/C21H20O6/c1-10(22)21(26)7-6-12-11(9-21)8-14-17(19(12)24)20(25)16-13(18(14)23)4-3-5-15(16)27-2/h3-5,8,10,22,24,26H,6-7,9H2,1-2H3 |
| InChI Key | JYBPKPPLCSWFBF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O6 |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.78 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | - | 0.5259 | 52.59% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8478 | 84.78% |
| OATP2B1 inhibitior | - | 0.5699 | 56.99% |
| OATP1B1 inhibitior | + | 0.9220 | 92.20% |
| OATP1B3 inhibitior | + | 0.9326 | 93.26% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8821 | 88.21% |
| BSEP inhibitior | + | 0.6978 | 69.78% |
| P-glycoprotein inhibitior | - | 0.7597 | 75.97% |
| P-glycoprotein substrate | + | 0.5692 | 56.92% |
| CYP3A4 substrate | + | 0.6557 | 65.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7841 | 78.41% |
| CYP3A4 inhibition | - | 0.8446 | 84.46% |
| CYP2C9 inhibition | - | 0.9080 | 90.80% |
| CYP2C19 inhibition | - | 0.7858 | 78.58% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | + | 0.7241 | 72.41% |
| CYP2C8 inhibition | - | 0.7135 | 71.35% |
| CYP inhibitory promiscuity | - | 0.9833 | 98.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6202 | 62.02% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8036 | 80.36% |
| Skin irritation | - | 0.6966 | 69.66% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5470 | 54.70% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8923 | 89.23% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8424 | 84.24% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4812 | 48.12% |
| Acute Oral Toxicity (c) | III | 0.5354 | 53.54% |
| Estrogen receptor binding | + | 0.8466 | 84.66% |
| Androgen receptor binding | + | 0.7126 | 71.26% |
| Thyroid receptor binding | + | 0.6296 | 62.96% |
| Glucocorticoid receptor binding | + | 0.8565 | 85.65% |
| Aromatase binding | + | 0.6766 | 67.66% |
| PPAR gamma | + | 0.8832 | 88.32% |
| Honey bee toxicity | - | 0.7944 | 79.44% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9817 | 98.17% |
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 | 99.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.84% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 97.40% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.20% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.08% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.73% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.22% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.08% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.49% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.42% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.98% | 96.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.59% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.43% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.37% | 90.71% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 87.16% | 94.03% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.62% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.04% | 93.03% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.30% | 93.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.07% | 97.14% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 82.63% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.57% | 90.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.40% | 91.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.97% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.61% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.60% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.38% | 97.25% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.37% | 96.21% |
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 | 102115577 |
| LOTUS | LTS0137543 |
| wikiData | Q105136908 |