N-[3-hydroxy-2-methyl-6-(1,6,8-trihydroxy-3-methyl-7,12-dioxobenzo[a]anthracen-5-yl)oxan-4-yl]acetamide
| Internal ID | 8cd1bd1e-10f1-471e-b86a-04c35d9c9b0f |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | N-[3-hydroxy-2-methyl-6-(1,6,8-trihydroxy-3-methyl-7,12-dioxobenzo[a]anthracen-5-yl)oxan-4-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H25NO8/c1-10-7-14-19(17(31)8-10)22-23(26(34)20-13(25(22)33)5-4-6-16(20)30)27(35)21(14)18-9-15(28-12(3)29)24(32)11(2)36-18/h4-8,11,15,18,24,30-32,35H,9H2,1-3H3,(H,28,29) |
| InChI Key | CIRRCIZRHRGWRI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H25NO8 |
| Molecular Weight | 491.50 g/mol |
| Exact Mass | 491.15801676 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of N-[3-hydroxy-2-methyl-6-(1,6,8-trihydroxy-3-methyl-7,12-dioxobenzo[a]anthracen-5-yl)oxan-4-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/4eb75c00-847d-11ee-9ede-41fb46acf4f9.jpg "2D Structure of N-[3-hydroxy-2-methyl-6-(1,6,8-trihydroxy-3-methyl-7,12-dioxobenzo[a]anthracen-5-yl)oxan-4-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7414 | 74.14% |
| Caco-2 | - | 0.7476 | 74.76% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4580 | 45.80% |
| OATP2B1 inhibitior | - | 0.5642 | 56.42% |
| OATP1B1 inhibitior | + | 0.8267 | 82.67% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9429 | 94.29% |
| BSEP inhibitior | + | 0.9127 | 91.27% |
| P-glycoprotein inhibitior | - | 0.4867 | 48.67% |
| P-glycoprotein substrate | + | 0.6641 | 66.41% |
| CYP3A4 substrate | + | 0.6781 | 67.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8365 | 83.65% |
| CYP3A4 inhibition | - | 0.8948 | 89.48% |
| CYP2C9 inhibition | - | 0.7983 | 79.83% |
| CYP2C19 inhibition | - | 0.8833 | 88.33% |
| CYP2D6 inhibition | - | 0.9442 | 94.42% |
| CYP1A2 inhibition | - | 0.8291 | 82.91% |
| CYP2C8 inhibition | - | 0.5933 | 59.33% |
| CYP inhibitory promiscuity | - | 0.8821 | 88.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5679 | 56.79% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9345 | 93.45% |
| Skin irritation | - | 0.8158 | 81.58% |
| Skin corrosion | - | 0.9472 | 94.72% |
| Ames mutagenesis | + | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3619 | 36.19% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5425 | 54.25% |
| skin sensitisation | - | 0.9039 | 90.39% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7904 | 79.04% |
| Acute Oral Toxicity (c) | III | 0.4778 | 47.78% |
| Estrogen receptor binding | + | 0.7408 | 74.08% |
| Androgen receptor binding | + | 0.7190 | 71.90% |
| Thyroid receptor binding | - | 0.5661 | 56.61% |
| Glucocorticoid receptor binding | + | 0.7486 | 74.86% |
| Aromatase binding | - | 0.5738 | 57.38% |
| PPAR gamma | + | 0.7532 | 75.32% |
| Honey bee toxicity | - | 0.8365 | 83.65% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.6839 | 68.39% |
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 | 99.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.90% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.79% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.69% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.68% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.47% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.93% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.23% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.58% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.03% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.68% | 93.03% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.51% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.20% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.60% | 96.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.43% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.54% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.50% | 96.09% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.25% | 93.65% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.43% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.27% | 100.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.19% | 95.64% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.56% | 97.21% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.40% | 85.11% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.25% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.96% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163033816 |
| LOTUS | LTS0114591 |
| wikiData | Q103817767 |