Premithramycinone
| Internal ID | e376a223-1c82-40c7-84fd-e584de5f2a65 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | (1S,4aR,12aS)-3-acetyl-4,4a,6,7,9-pentahydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione |
| SMILES (Canonical) | CC(=O)C1=C(C2(C(CC3=CC4=CC(=CC(=C4C(=C3C2=O)O)O)O)C(C1=O)OC)O)O |
| SMILES (Isomeric) | CC(=O)C1=C([C@@]2([C@@H](CC3=CC4=CC(=CC(=C4C(=C3C2=O)O)O)O)[C@@H](C1=O)OC)O)O |
| InChI | InChI=1S/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-25,27,29H,5H2,1-2H3/t11-,18-,21+/m0/s1 |
| InChI Key | KIDUWMLDPAHEJH-NKTYFGPESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H18O9 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| C12383 |
| (1S,4aR,12aS)-3-acetyl-4,4a,6,7,9-pentahydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione |
| AC1L9F7L |
| premithracinone |
| SureCN13403063 |
| SCHEMBL13403063 |
| CHEBI:32051 |
| Q27114763 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9641 | 96.41% |
| Caco-2 | - | 0.6703 | 67.03% |
| Blood Brain Barrier | - | 0.6879 | 68.79% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6112 | 61.12% |
| OATP2B1 inhibitior | - | 0.5548 | 55.48% |
| OATP1B1 inhibitior | + | 0.8638 | 86.38% |
| OATP1B3 inhibitior | + | 0.9563 | 95.63% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.6464 | 64.64% |
| P-glycoprotein inhibitior | - | 0.8190 | 81.90% |
| P-glycoprotein substrate | - | 0.5869 | 58.69% |
| CYP3A4 substrate | + | 0.6477 | 64.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8567 | 85.67% |
| CYP3A4 inhibition | - | 0.7677 | 76.77% |
| CYP2C9 inhibition | - | 0.5642 | 56.42% |
| CYP2C19 inhibition | - | 0.6879 | 68.79% |
| CYP2D6 inhibition | - | 0.8216 | 82.16% |
| CYP1A2 inhibition | + | 0.7244 | 72.44% |
| CYP2C8 inhibition | + | 0.5441 | 54.41% |
| CYP inhibitory promiscuity | - | 0.5418 | 54.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9286 | 92.86% |
| Carcinogenicity (trinary) | Non-required | 0.5745 | 57.45% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.8988 | 89.88% |
| Skin irritation | - | 0.6972 | 69.72% |
| Skin corrosion | - | 0.9020 | 90.20% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4013 | 40.13% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5076 | 50.76% |
| skin sensitisation | - | 0.7133 | 71.33% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6669 | 66.69% |
| Acute Oral Toxicity (c) | III | 0.5143 | 51.43% |
| Estrogen receptor binding | + | 0.7272 | 72.72% |
| Androgen receptor binding | + | 0.6410 | 64.10% |
| Thyroid receptor binding | - | 0.5738 | 57.38% |
| Glucocorticoid receptor binding | + | 0.6630 | 66.30% |
| Aromatase binding | - | 0.5862 | 58.62% |
| PPAR gamma | - | 0.5339 | 53.39% |
| Honey bee toxicity | - | 0.6962 | 69.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 99.56% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.18% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.53% | 94.45% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 92.94% | 92.68% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.12% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.41% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.16% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.15% | 91.19% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.80% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.41% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.28% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.85% | 85.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.31% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.99% | 85.14% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.07% | 95.62% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.84% | 95.64% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.69% | 92.94% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.57% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.90% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 443795 |
| LOTUS | LTS0244147 |
| wikiData | Q76100279 |