N-[2-[2-(5,7-dihydroxy-9,10-dioxo-4-propylanthracen-2-yl)oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
| Internal ID | 4b9a43a0-ccb6-4c4f-9ea9-7f40355d8c3e |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | N-[2-[2-(5,7-dihydroxy-9,10-dioxo-4-propylanthracen-2-yl)oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H37NO14/c1-4-5-13-6-15(9-17-20(13)26(40)21-16(24(17)38)7-14(35)8-18(21)36)44-31-29(28(42)23(37)11(2)43-31)46-30-22(32-12(3)34)27(41)25(39)19(10-33)45-30/h6-9,11,19,22-23,25,27-31,33,35-37,39,41-42H,4-5,10H2,1-3H3,(H,32,34) |
| InChI Key | TWYJFYNIDQGHLG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H37NO14 |
| Molecular Weight | 647.60 g/mol |
| Exact Mass | 647.22140485 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | -1.00 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of N-[2-[2-(5,7-dihydroxy-9,10-dioxo-4-propylanthracen-2-yl)oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/44e2f050-85f1-11ee-b19d-8146b97f43a5.jpg "2D Structure of N-[2-[2-(5,7-dihydroxy-9,10-dioxo-4-propylanthracen-2-yl)oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8495 | 84.95% |
| Caco-2 | - | 0.8889 | 88.89% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5080 | 50.80% |
| OATP2B1 inhibitior | - | 0.5827 | 58.27% |
| OATP1B1 inhibitior | + | 0.8255 | 82.55% |
| OATP1B3 inhibitior | + | 0.9141 | 91.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7362 | 73.62% |
| P-glycoprotein inhibitior | - | 0.4451 | 44.51% |
| P-glycoprotein substrate | + | 0.5974 | 59.74% |
| CYP3A4 substrate | + | 0.6791 | 67.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | - | 0.9321 | 93.21% |
| CYP2C9 inhibition | - | 0.8289 | 82.89% |
| CYP2C19 inhibition | - | 0.8329 | 83.29% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.8475 | 84.75% |
| CYP2C8 inhibition | + | 0.6077 | 60.77% |
| CYP inhibitory promiscuity | - | 0.8134 | 81.34% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6643 | 66.43% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9272 | 92.72% |
| Skin irritation | - | 0.8278 | 82.78% |
| Skin corrosion | - | 0.9495 | 94.95% |
| Ames mutagenesis | + | 0.6136 | 61.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3623 | 36.23% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6523 | 65.23% |
| skin sensitisation | - | 0.8990 | 89.90% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6335 | 63.35% |
| Acute Oral Toxicity (c) | III | 0.7402 | 74.02% |
| Estrogen receptor binding | + | 0.8214 | 82.14% |
| Androgen receptor binding | - | 0.5914 | 59.14% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6211 | 62.11% |
| Aromatase binding | + | 0.6395 | 63.95% |
| PPAR gamma | + | 0.7519 | 75.19% |
| Honey bee toxicity | - | 0.7058 | 70.58% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7958 | 79.58% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.64% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.91% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.48% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.19% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.99% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.64% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.45% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.06% | 99.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.01% | 98.59% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.59% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.21% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.65% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.95% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.60% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.60% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.46% | 96.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.30% | 95.83% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.92% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.08% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.73% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.56% | 94.80% |
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 | 162815607 |
| LOTUS | LTS0188833 |
| wikiData | Q104197898 |