9-[5-(Dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
| Internal ID | 6fc56159-67e2-4ac6-a917-5c3145f2e766 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | 9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H27NO6/c1-12-9-16-19(29)11-17-23(22(16)20(30)10-12)26(32)15-6-5-14(25(31)24(15)27(17)33)21-8-7-18(28(3)4)13(2)34-21/h5-6,9-11,13,18,21,29-31H,7-8H2,1-4H3 |
| InChI Key | LCNXLRHNCJLJRN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H27NO6 |
| Molecular Weight | 461.50 g/mol |
| Exact Mass | 461.18383758 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 9-[5-(Dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9-5-dimethylamino-6-methyloxan-2-yl-158-trihydroxy-3-methylbenzoaanthracene-712-dione.jpg "2D Structure of 9-[5-(Dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8462 | 84.62% |
| Caco-2 | - | 0.7470 | 74.70% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6988 | 69.88% |
| OATP2B1 inhibitior | - | 0.7143 | 71.43% |
| OATP1B1 inhibitior | + | 0.8630 | 86.30% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7727 | 77.27% |
| P-glycoprotein inhibitior | + | 0.6627 | 66.27% |
| P-glycoprotein substrate | + | 0.6008 | 60.08% |
| CYP3A4 substrate | + | 0.6820 | 68.20% |
| CYP2C9 substrate | - | 0.7924 | 79.24% |
| CYP2D6 substrate | + | 0.3772 | 37.72% |
| CYP3A4 inhibition | - | 0.6843 | 68.43% |
| CYP2C9 inhibition | - | 0.7895 | 78.95% |
| CYP2C19 inhibition | - | 0.7388 | 73.88% |
| CYP2D6 inhibition | - | 0.7348 | 73.48% |
| CYP1A2 inhibition | + | 0.7013 | 70.13% |
| CYP2C8 inhibition | - | 0.7214 | 72.14% |
| CYP inhibitory promiscuity | - | 0.8042 | 80.42% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6427 | 64.27% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9148 | 91.48% |
| Skin irritation | - | 0.7965 | 79.65% |
| Skin corrosion | - | 0.9180 | 91.80% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4496 | 44.96% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6586 | 65.86% |
| skin sensitisation | - | 0.8941 | 89.41% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8623 | 86.23% |
| Acute Oral Toxicity (c) | III | 0.6422 | 64.22% |
| Estrogen receptor binding | + | 0.7944 | 79.44% |
| Androgen receptor binding | + | 0.7236 | 72.36% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7886 | 78.86% |
| Aromatase binding | + | 0.6155 | 61.55% |
| PPAR gamma | + | 0.7096 | 70.96% |
| Honey bee toxicity | - | 0.8745 | 87.45% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7867 | 78.67% |
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 | 99.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.96% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.54% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.42% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.59% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.18% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.43% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.50% | 95.89% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.54% | 95.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.44% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.43% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.42% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.65% | 94.73% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.29% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.51% | 94.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.03% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.29% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.26% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.00% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.11% | 92.94% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.08% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163061758 |
| LOTUS | LTS0026038 |
| wikiData | Q104170823 |