(4S,12aS)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
| Internal ID | 3fab6b03-799c-4361-a4c5-92226a541ab7 |
| Taxonomy | Phenylpropanoids and polyketides > Tetracyclines |
| IUPAC Name | (4S,12aS)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-29,33H,7-8H2,1-4H3,(H2,24,32)/t9?,11?,17-,23-/m0/s1 |
| InChI Key | PAYJRNZSLKFZAQ-RXSMKRGCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H27N3O7 |
| Molecular Weight | 457.50 g/mol |
| Exact Mass | 457.18490021 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 0.03 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9432 | 94.32% |
| Caco-2 | + | 0.4943 | 49.43% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6937 | 69.37% |
| OATP2B1 inhibitior | - | 0.5395 | 53.95% |
| OATP1B1 inhibitior | + | 0.9371 | 93.71% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5182 | 51.82% |
| P-glycoprotein inhibitior | - | 0.7238 | 72.38% |
| P-glycoprotein substrate | + | 0.6557 | 65.57% |
| CYP3A4 substrate | + | 0.6295 | 62.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8170 | 81.70% |
| CYP3A4 inhibition | - | 0.9082 | 90.82% |
| CYP2C9 inhibition | - | 0.8979 | 89.79% |
| CYP2C19 inhibition | - | 0.9034 | 90.34% |
| CYP2D6 inhibition | - | 0.9206 | 92.06% |
| CYP1A2 inhibition | - | 0.8964 | 89.64% |
| CYP2C8 inhibition | - | 0.8553 | 85.53% |
| CYP inhibitory promiscuity | - | 0.6561 | 65.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6635 | 66.35% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9481 | 94.81% |
| Skin irritation | - | 0.7919 | 79.19% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4373 | 43.73% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8577 | 85.77% |
| Respiratory toxicity | + | 0.9667 | 96.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.7352 | 73.52% |
| Acute Oral Toxicity (c) | III | 0.7121 | 71.21% |
| Estrogen receptor binding | + | 0.6535 | 65.35% |
| Androgen receptor binding | + | 0.6878 | 68.78% |
| Thyroid receptor binding | + | 0.5482 | 54.82% |
| Glucocorticoid receptor binding | + | 0.7106 | 71.06% |
| Aromatase binding | - | 0.4892 | 48.92% |
| PPAR gamma | + | 0.6035 | 60.35% |
| Honey bee toxicity | - | 0.8238 | 82.38% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9605 | 96.05% |
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 | 98.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.23% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.36% | 90.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.47% | 85.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.74% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.49% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.93% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.82% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.21% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.35% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.37% | 92.94% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.28% | 97.93% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.86% | 99.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.22% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.04% | 100.00% |
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 | 54708505 |
| LOTUS | LTS0260892 |
| wikiData | Q105204958 |