13-de-O-methyltetracenomycin X
| Internal ID | ca5477e2-e6ab-464f-aae4-78b2416a40ac |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | (6aR,7S,10aR)-6a,7,12-trihydroxy-3,8,10a-trimethoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)30)5-10-16(17(14)25)20(28)23(34-4)13(24)7-12(33-3)19(27)22(23,31)18(10)26/h5-7,19,25,27,31H,1-4H3,(H,29,30)/t19-,22-,23-/m1/s1 |
| InChI Key | RLVORTYAUZQTCB-UEVCKROQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H20O11 |
| Molecular Weight | 472.40 g/mol |
| Exact Mass | 472.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.53 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| (6aR,7S,10aR)-6a,7,12-trihydroxy-3,8,10a-trimethoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylic acid |
| RefChem:78417 |
| (6AR,7S,10ar)-6a,7,12-trihydroxy-3,8,10a-trimethoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate |
| CHEBI:214269 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.6484 | 64.84% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7623 | 76.23% |
| OATP2B1 inhibitior | - | 0.7122 | 71.22% |
| OATP1B1 inhibitior | + | 0.8332 | 83.32% |
| OATP1B3 inhibitior | + | 0.8923 | 89.23% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6320 | 63.20% |
| P-glycoprotein inhibitior | - | 0.4855 | 48.55% |
| P-glycoprotein substrate | + | 0.5098 | 50.98% |
| CYP3A4 substrate | + | 0.6388 | 63.88% |
| CYP2C9 substrate | - | 0.8098 | 80.98% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.8022 | 80.22% |
| CYP2C9 inhibition | - | 0.9099 | 90.99% |
| CYP2C19 inhibition | - | 0.8906 | 89.06% |
| CYP2D6 inhibition | - | 0.9258 | 92.58% |
| CYP1A2 inhibition | - | 0.6386 | 63.86% |
| CYP2C8 inhibition | + | 0.6655 | 66.55% |
| CYP inhibitory promiscuity | - | 0.8207 | 82.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8838 | 88.38% |
| Carcinogenicity (trinary) | Non-required | 0.4589 | 45.89% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.8074 | 80.74% |
| Skin irritation | - | 0.7078 | 70.78% |
| Skin corrosion | - | 0.9459 | 94.59% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6518 | 65.18% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6160 | 61.60% |
| skin sensitisation | - | 0.8104 | 81.04% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5644 | 56.44% |
| Acute Oral Toxicity (c) | III | 0.3938 | 39.38% |
| Estrogen receptor binding | + | 0.6766 | 67.66% |
| Androgen receptor binding | + | 0.7275 | 72.75% |
| Thyroid receptor binding | - | 0.5241 | 52.41% |
| Glucocorticoid receptor binding | + | 0.6632 | 66.32% |
| Aromatase binding | + | 0.5402 | 54.02% |
| PPAR gamma | + | 0.5932 | 59.32% |
| Honey bee toxicity | - | 0.8220 | 82.20% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 |
|---|---|---|---|---|
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 96.10% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.04% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.05% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.92% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.24% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.23% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.59% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.53% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.14% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.01% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.78% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.70% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.89% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.88% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.66% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.88% | 91.19% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.44% | 95.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.96% | 93.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.74% | 90.20% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.38% | 97.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.32% | 92.94% |
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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| PubChem | 139590743 |
| LOTUS | LTS0020120 |
| wikiData | Q105240565 |