9-[5-(Dimethylamino)-6-methyloxan-2-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
| Internal ID | 590a5c94-4273-46e9-a3c6-28028f264aaa |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | 9-[5-(dimethylamino)-6-methyloxan-2-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H29NO6/c1-13-18(28(3)4)9-10-20(34-13)15-7-8-17-23(24(15)30)26(32)16-6-5-14-11-27(2,33)12-19(29)21(14)22(16)25(17)31/h5-8,13,18,20,30,33H,9-12H2,1-4H3 |
| InChI Key | VHNOLQAJFPFISB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H29NO6 |
| Molecular Weight | 463.50 g/mol |
| Exact Mass | 463.19948764 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 9-[5-(Dimethylamino)-6-methyloxan-2-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/0edd00d0-8401-11ee-b285-3fe7b9324aae.jpg "2D Structure of 9-[5-(Dimethylamino)-6-methyloxan-2-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9354 | 93.54% |
| Caco-2 | - | 0.6186 | 61.86% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5794 | 57.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8686 | 86.86% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8599 | 85.99% |
| P-glycoprotein inhibitior | + | 0.6380 | 63.80% |
| P-glycoprotein substrate | + | 0.6175 | 61.75% |
| CYP3A4 substrate | + | 0.7069 | 70.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6971 | 69.71% |
| CYP3A4 inhibition | - | 0.6784 | 67.84% |
| CYP2C9 inhibition | - | 0.8485 | 84.85% |
| CYP2C19 inhibition | - | 0.8202 | 82.02% |
| CYP2D6 inhibition | - | 0.7756 | 77.56% |
| CYP1A2 inhibition | + | 0.5174 | 51.74% |
| CYP2C8 inhibition | - | 0.8255 | 82.55% |
| CYP inhibitory promiscuity | - | 0.8916 | 89.16% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6375 | 63.75% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9344 | 93.44% |
| Skin irritation | - | 0.7857 | 78.57% |
| Skin corrosion | - | 0.9141 | 91.41% |
| Ames mutagenesis | + | 0.5830 | 58.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7227 | 72.27% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6211 | 62.11% |
| skin sensitisation | - | 0.8748 | 87.48% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.4557 | 45.57% |
| Acute Oral Toxicity (c) | III | 0.5216 | 52.16% |
| Estrogen receptor binding | + | 0.7281 | 72.81% |
| Androgen receptor binding | + | 0.6324 | 63.24% |
| Thyroid receptor binding | - | 0.5080 | 50.80% |
| Glucocorticoid receptor binding | + | 0.8138 | 81.38% |
| Aromatase binding | + | 0.6326 | 63.26% |
| PPAR gamma | + | 0.6835 | 68.35% |
| Honey bee toxicity | - | 0.8145 | 81.45% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9052 | 90.52% |
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 | 99.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.18% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.84% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.94% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.14% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.16% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.95% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.19% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.82% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.64% | 92.94% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.45% | 85.11% |
| CHEMBL240 | Q12809 | HERG | 88.29% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.09% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.92% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.43% | 93.03% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.07% | 95.64% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.98% | 96.38% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.89% | 97.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.40% | 96.67% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.83% | 98.46% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72976472 |
| LOTUS | LTS0109180 |
| wikiData | Q104199417 |