Pradinone I
| Internal ID | dea3b390-c451-4302-a54d-3e9f18fbaae2 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | (5S,6S)-1,5,6,9,14-pentahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H18O10/c1-7-3-9-16(23(31)14(7)25(33)34)17-11(22(30)21(9)29)6-12-18(24(17)32)20(28)10-4-8(35-2)5-13(26)15(10)19(12)27/h3-6,21-22,26,29-32H,1-2H3,(H,33,34)/t21-,22-/m0/s1 |
| InChI Key | YKVHLDYSTLOBDC-VXKWHMMOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H18O10 |
| Molecular Weight | 478.40 g/mol |
| Exact Mass | 478.08999677 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| (5S,6S)-1,5,6,9,14-pentahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid |
| (5S,6S)-1,5,6,9,14-Pentahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracene-2-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9186 | 91.86% |
| Caco-2 | - | 0.8064 | 80.64% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6832 | 68.32% |
| OATP2B1 inhibitior | + | 0.5780 | 57.80% |
| OATP1B1 inhibitior | + | 0.9084 | 90.84% |
| OATP1B3 inhibitior | + | 0.8917 | 89.17% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5523 | 55.23% |
| P-glycoprotein inhibitior | - | 0.6262 | 62.62% |
| P-glycoprotein substrate | - | 0.8706 | 87.06% |
| CYP3A4 substrate | + | 0.5613 | 56.13% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8609 | 86.09% |
| CYP3A4 inhibition | - | 0.8669 | 86.69% |
| CYP2C9 inhibition | - | 0.8486 | 84.86% |
| CYP2C19 inhibition | - | 0.9592 | 95.92% |
| CYP2D6 inhibition | - | 0.9082 | 90.82% |
| CYP1A2 inhibition | - | 0.5263 | 52.63% |
| CYP2C8 inhibition | + | 0.5862 | 58.62% |
| CYP inhibitory promiscuity | - | 0.8641 | 86.41% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8975 | 89.75% |
| Carcinogenicity (trinary) | Non-required | 0.6183 | 61.83% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.7085 | 70.85% |
| Skin irritation | - | 0.6280 | 62.80% |
| Skin corrosion | - | 0.9047 | 90.47% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5462 | 54.62% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6087 | 60.87% |
| skin sensitisation | - | 0.8719 | 87.19% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5769 | 57.69% |
| Acute Oral Toxicity (c) | II | 0.4357 | 43.57% |
| Estrogen receptor binding | + | 0.7790 | 77.90% |
| Androgen receptor binding | - | 0.5700 | 57.00% |
| Thyroid receptor binding | - | 0.6449 | 64.49% |
| Glucocorticoid receptor binding | + | 0.5720 | 57.20% |
| Aromatase binding | - | 0.6684 | 66.84% |
| PPAR gamma | + | 0.5589 | 55.89% |
| Honey bee toxicity | - | 0.8865 | 88.65% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.48% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.09% | 98.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 94.79% | 92.68% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.26% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.44% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.07% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.34% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.82% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.10% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.54% | 91.19% |
| CHEMBL3194 | P02766 | Transthyretin | 85.86% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.75% | 96.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.28% | 91.07% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.72% | 91.00% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.81% | 95.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.81% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.22% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.80% | 94.42% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.53% | 97.21% |
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 | 460846 |
| LOTUS | LTS0244101 |
| wikiData | Q104403161 |