11-O-Demethyl-7-methoxypradimicinone II
| Internal ID | 66b97459-52c8-425a-a18f-50911d48b5c8 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 2-[[(5S,6S)-1,5,6,9,11,14-hexahydroxy-7-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H23NO12/c1-7-4-10-15(22(34)13(7)27(38)29-8(2)28(39)40)16-18(25(37)21(10)33)26(41-3)19-17(24(16)36)20(32)11-5-9(30)6-12(31)14(11)23(19)35/h4-6,8,21,25,30-31,33-34,36-37H,1-3H3,(H,29,38)(H,39,40)/t8?,21-,25-/m0/s1 |
| InChI Key | LUUJABHWSNILKN-ZMZKXLKISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H23NO12 |
| Molecular Weight | 565.50 g/mol |
| Exact Mass | 565.12202517 g/mol |
| Topological Polar Surface Area (TPSA) | 231.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 4 |
| 2-[[(5S,6S)-1,5,6,9,11,14-hexahydroxy-7-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid |
| 2-((((10S,11S)-2,5,10,11,17,19-hexahydroxy-13-methoxy-7-methyl-15,22-dioxopentacyclo(12.8.0.0,.0,.0,)docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl)(hydroxy)methylidene)amino)propanoate |
| 2-(((5S,6S)-1,5,6,9,11,14-hexahydroxy-7-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo(a)tetracene-2-carbonyl)amino)propanoic acid |
| 2-({[(10S,11S)-2,5,10,11,17,19-hexahydroxy-13-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0,.0,.0,]docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl](hydroxy)methylidene}amino)propanoate |
| RefChem:77965 |
| C06779 |
| CHEBI:719 |
| Q27105339 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8029 | 80.29% |
| Caco-2 | - | 0.8558 | 85.58% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6325 | 63.25% |
| OATP2B1 inhibitior | + | 0.5786 | 57.86% |
| OATP1B1 inhibitior | + | 0.8592 | 85.92% |
| OATP1B3 inhibitior | + | 0.9055 | 90.55% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.6792 | 67.92% |
| P-glycoprotein inhibitior | - | 0.4551 | 45.51% |
| P-glycoprotein substrate | - | 0.5246 | 52.46% |
| CYP3A4 substrate | + | 0.6459 | 64.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8539 | 85.39% |
| CYP3A4 inhibition | - | 0.8597 | 85.97% |
| CYP2C9 inhibition | - | 0.9364 | 93.64% |
| CYP2C19 inhibition | - | 0.9609 | 96.09% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | - | 0.7684 | 76.84% |
| CYP2C8 inhibition | + | 0.6218 | 62.18% |
| CYP inhibitory promiscuity | - | 0.9076 | 90.76% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9154 | 91.54% |
| Carcinogenicity (trinary) | Non-required | 0.6409 | 64.09% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9046 | 90.46% |
| Skin irritation | - | 0.8808 | 88.08% |
| Skin corrosion | - | 0.9686 | 96.86% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4307 | 43.07% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5534 | 55.34% |
| skin sensitisation | - | 0.9448 | 94.48% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6683 | 66.83% |
| Acute Oral Toxicity (c) | III | 0.6879 | 68.79% |
| Estrogen receptor binding | + | 0.6614 | 66.14% |
| Androgen receptor binding | - | 0.5531 | 55.31% |
| Thyroid receptor binding | - | 0.4942 | 49.42% |
| Glucocorticoid receptor binding | + | 0.6175 | 61.75% |
| Aromatase binding | - | 0.5563 | 55.63% |
| PPAR gamma | + | 0.6394 | 63.94% |
| Honey bee toxicity | - | 0.7979 | 79.79% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9159 | 91.59% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 99.41% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.03% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.89% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.38% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.92% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.86% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.75% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.84% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.39% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.76% | 96.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 90.63% | 92.68% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.53% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.32% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.70% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.22% | 90.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.67% | 92.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.97% | 96.90% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.09% | 91.07% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.93% | 96.21% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.57% | 93.40% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.00% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.77% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.05% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.15% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 441173 |
| LOTUS | LTS0257948 |
| wikiData | Q27105339 |