Pradimicin-T2
| Internal ID | b7e198fb-ae38-4421-8388-d32ade20b698 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 2-[[(5S,6S)-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxo-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-11-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H37NO19/c1-9-3-15-22(29(48)19(9)35(53)38-7-18(41)42)21-13(27(46)34(15)57-37-33(52)31(50)24(43)10(2)55-37)6-14-23(30(21)49)26(45)12-4-11(5-16(39)20(12)25(14)44)56-36-32(51)28(47)17(40)8-54-36/h3-6,10,17,24,27-28,31-34,36-37,39-40,43,46-52H,7-8H2,1-2H3,(H,38,53)(H,41,42)/t10?,17?,24?,27-,28?,31?,32?,33?,34-,36?,37?/m0/s1 |
| InChI Key | YNXJAOKAYJEVKX-PTXRADAJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H37NO19 |
| Molecular Weight | 799.70 g/mol |
| Exact Mass | 799.19597795 g/mol |
| Topological Polar Surface Area (TPSA) | 340.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -1.88 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7898 | 78.98% |
| Caco-2 | - | 0.8878 | 88.78% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Nucleus | 0.3965 | 39.65% |
| OATP2B1 inhibitior | - | 0.5673 | 56.73% |
| OATP1B1 inhibitior | + | 0.8632 | 86.32% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9216 | 92.16% |
| P-glycoprotein inhibitior | + | 0.6756 | 67.56% |
| P-glycoprotein substrate | + | 0.6451 | 64.51% |
| CYP3A4 substrate | + | 0.7020 | 70.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8769 | 87.69% |
| CYP3A4 inhibition | - | 0.9154 | 91.54% |
| CYP2C9 inhibition | - | 0.8690 | 86.90% |
| CYP2C19 inhibition | - | 0.8485 | 84.85% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | - | 0.7871 | 78.71% |
| CYP2C8 inhibition | + | 0.6984 | 69.84% |
| CYP inhibitory promiscuity | - | 0.8287 | 82.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6660 | 66.60% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9097 | 90.97% |
| Skin irritation | - | 0.8344 | 83.44% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8175 | 81.75% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5895 | 58.95% |
| skin sensitisation | - | 0.9031 | 90.31% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9648 | 96.48% |
| Acute Oral Toxicity (c) | III | 0.7352 | 73.52% |
| Estrogen receptor binding | + | 0.8347 | 83.47% |
| Androgen receptor binding | + | 0.5217 | 52.17% |
| Thyroid receptor binding | + | 0.5225 | 52.25% |
| Glucocorticoid receptor binding | + | 0.5976 | 59.76% |
| Aromatase binding | + | 0.5399 | 53.99% |
| PPAR gamma | + | 0.7097 | 70.97% |
| Honey bee toxicity | - | 0.7551 | 75.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.5909 | 59.09% |
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 | 99.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.30% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.68% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.85% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.43% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.05% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.61% | 91.07% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.81% | 96.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.65% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.62% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.03% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.19% | 90.71% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.70% | 87.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.01% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.48% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.19% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.87% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.09% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.28% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.74% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.56% | 91.19% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.47% | 85.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.12% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.04% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.74% | 96.90% |
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 | 139585555 |
| LOTUS | LTS0202587 |
| wikiData | Q77425106 |