mutactimycin PR
| Internal ID | 4fd38122-e402-4313-aee1-29176c8742c6 |
| Taxonomy | Phenylpropanoids and polyketides > Anthracyclines |
| IUPAC Name | (7S,9R)-7-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H38O15/c1-10-20(33)26(39)27(40)30(44-10)46-14-7-5-6-12-16(14)24(37)19-18(22(12)35)23(36)13-8-32(3,42)9-15(17(13)25(19)38)47-31-28(41)29(43-4)21(34)11(2)45-31/h5-7,10-11,15,20-21,26-31,33-34,36,38-42H,8-9H2,1-4H3/t10-,11-,15-,20-,21-,26+,27+,28+,29+,30-,31-,32+/m0/s1 |
| InChI Key | PZNKWSCNFFZMQS-GESBNNRPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H38O15 |
| Molecular Weight | 662.60 g/mol |
| Exact Mass | 662.22107050 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.68 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 5 |
| RefChem:926269 |
| CHEBI:202802 |
| (7S,9R)-7-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6702 | 67.02% |
| Caco-2 | - | 0.8765 | 87.65% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.4609 | 46.09% |
| OATP2B1 inhibitior | - | 0.7251 | 72.51% |
| OATP1B1 inhibitior | + | 0.8912 | 89.12% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5801 | 58.01% |
| P-glycoprotein inhibitior | + | 0.6030 | 60.30% |
| P-glycoprotein substrate | + | 0.7671 | 76.71% |
| CYP3A4 substrate | + | 0.6993 | 69.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8532 | 85.32% |
| CYP3A4 inhibition | - | 0.8852 | 88.52% |
| CYP2C9 inhibition | - | 0.9785 | 97.85% |
| CYP2C19 inhibition | - | 0.9575 | 95.75% |
| CYP2D6 inhibition | - | 0.9028 | 90.28% |
| CYP1A2 inhibition | - | 0.7465 | 74.65% |
| CYP2C8 inhibition | - | 0.6682 | 66.82% |
| CYP inhibitory promiscuity | - | 0.9831 | 98.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5653 | 56.53% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9081 | 90.81% |
| Skin irritation | - | 0.7700 | 77.00% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | + | 0.9163 | 91.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7306 | 73.06% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8968 | 89.68% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6924 | 69.24% |
| Acute Oral Toxicity (c) | III | 0.4184 | 41.84% |
| Estrogen receptor binding | + | 0.7977 | 79.77% |
| Androgen receptor binding | + | 0.6474 | 64.74% |
| Thyroid receptor binding | - | 0.5054 | 50.54% |
| Glucocorticoid receptor binding | + | 0.7141 | 71.41% |
| Aromatase binding | + | 0.6604 | 66.04% |
| PPAR gamma | + | 0.7473 | 74.73% |
| Honey bee toxicity | - | 0.7093 | 70.93% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9462 | 94.62% |
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 | 99.54% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.15% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.10% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.95% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.40% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.14% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.84% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.14% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.66% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.54% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.97% | 96.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.21% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.41% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.94% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.17% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.66% | 96.38% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.32% | 83.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.16% | 97.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.84% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.37% | 94.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.31% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584667 |
| LOTUS | LTS0115573 |
| wikiData | Q77373626 |