5,12-Naphthacenedione, 7,8,9,10-tetrahydro-1,6,7,8,11-pentahydroxy-8-methyl-
| Internal ID | dfe8a575-7e42-4ffb-8dba-d9c0cd86e930 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 4,6,9,10,11-pentahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | CC1(CCC2=C(C1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O |
| SMILES (Isomeric) | CC1(CCC2=C(C1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O |
| InChI | InChI=1S/C19H16O7/c1-19(26)6-5-8-11(18(19)25)17(24)13-12(15(8)22)16(23)10-7(14(13)21)3-2-4-9(10)20/h2-4,18,20,22,24-26H,5-6H2,1H3 |
| InChI Key | YFHZESLRJALUJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H16O7 |
| Molecular Weight | 356.30 g/mol |
| Exact Mass | 356.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| 5,12-Naphthacenedione, 7,8,9,10-tetrahydro-1,6,7,8,11-pentahydroxy-8-methyl- |
| 6824-61-9 |
| DTXSID90347552 |
| 1,6,7,8,11-Pentahydroxy-8-methyl-7,8,9,10-tetrahydro-5,12-naphthacenedione # |
| YFHZESLRJALUJG-UHFFFAOYSA-N |
| 4,6,9,10,11-pentahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9587 | 95.87% |
| Caco-2 | - | 0.7712 | 77.12% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6742 | 67.42% |
| OATP2B1 inhibitior | - | 0.5612 | 56.12% |
| OATP1B1 inhibitior | + | 0.9304 | 93.04% |
| OATP1B3 inhibitior | + | 0.9630 | 96.30% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8571 | 85.71% |
| BSEP inhibitior | - | 0.8715 | 87.15% |
| P-glycoprotein inhibitior | - | 0.9112 | 91.12% |
| P-glycoprotein substrate | - | 0.6176 | 61.76% |
| CYP3A4 substrate | + | 0.6216 | 62.16% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | - | 0.8096 | 80.96% |
| CYP3A4 inhibition | - | 0.7628 | 76.28% |
| CYP2C9 inhibition | - | 0.8596 | 85.96% |
| CYP2C19 inhibition | - | 0.8779 | 87.79% |
| CYP2D6 inhibition | - | 0.8814 | 88.14% |
| CYP1A2 inhibition | + | 0.5342 | 53.42% |
| CYP2C8 inhibition | - | 0.8611 | 86.11% |
| CYP inhibitory promiscuity | - | 0.9666 | 96.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8811 | 88.11% |
| Carcinogenicity (trinary) | Non-required | 0.5547 | 55.47% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.5548 | 55.48% |
| Skin irritation | - | 0.5397 | 53.97% |
| Skin corrosion | - | 0.7843 | 78.43% |
| Ames mutagenesis | + | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7013 | 70.13% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6345 | 63.45% |
| skin sensitisation | - | 0.7991 | 79.91% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5638 | 56.38% |
| Acute Oral Toxicity (c) | III | 0.7109 | 71.09% |
| Estrogen receptor binding | + | 0.7647 | 76.47% |
| Androgen receptor binding | + | 0.6134 | 61.34% |
| Thyroid receptor binding | - | 0.5671 | 56.71% |
| Glucocorticoid receptor binding | + | 0.9079 | 90.79% |
| Aromatase binding | + | 0.6068 | 60.68% |
| PPAR gamma | + | 0.9056 | 90.56% |
| Honey bee toxicity | - | 0.8907 | 89.07% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9798 | 97.98% |
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 | 98.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.99% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.01% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.09% | 96.38% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.79% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.88% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.15% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.02% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.93% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.78% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.72% | 93.40% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.84% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.24% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.13% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.16% | 85.11% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.66% | 96.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.66% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.71% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.51% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 622954 |
| LOTUS | LTS0098076 |
| wikiData | Q77570582 |