Monacyclinone D
| Internal ID | e7f01b4b-0333-4ac0-9c2b-ed86d768a186 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (4R)-10-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-4,9-dihydroxy-4-methyl-3,5-dihydronaphtho[3,2-i][1]benzoxepine-2,8,13-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H29NO7/c1-13-18(28(3)4)9-10-19(34-13)15-7-8-16-21(23(15)30)24(31)17-6-5-14-11-27(2,33)12-20(29)35-26(14)22(17)25(16)32/h5-8,13,18-19,30,33H,9-12H2,1-4H3/t13-,18-,19+,27+/m0/s1 |
| InChI Key | LRZDWZOTMHTTRQ-GADWBQAHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H29NO7 |
| Molecular Weight | 479.50 g/mol |
| Exact Mass | 479.19440226 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8238 | 82.38% |
| Caco-2 | - | 0.6324 | 63.24% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4078 | 40.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8475 | 84.75% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8950 | 89.50% |
| P-glycoprotein inhibitior | + | 0.7014 | 70.14% |
| P-glycoprotein substrate | + | 0.6435 | 64.35% |
| CYP3A4 substrate | + | 0.7106 | 71.06% |
| CYP2C9 substrate | - | 0.7855 | 78.55% |
| CYP2D6 substrate | - | 0.7744 | 77.44% |
| CYP3A4 inhibition | - | 0.7163 | 71.63% |
| CYP2C9 inhibition | - | 0.8440 | 84.40% |
| CYP2C19 inhibition | - | 0.8455 | 84.55% |
| CYP2D6 inhibition | - | 0.7983 | 79.83% |
| CYP1A2 inhibition | - | 0.5311 | 53.11% |
| CYP2C8 inhibition | - | 0.7540 | 75.40% |
| CYP inhibitory promiscuity | - | 0.9323 | 93.23% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5886 | 58.86% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9293 | 92.93% |
| Skin irritation | - | 0.7825 | 78.25% |
| Skin corrosion | - | 0.9139 | 91.39% |
| Ames mutagenesis | + | 0.5930 | 59.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3890 | 38.90% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5888 | 58.88% |
| skin sensitisation | - | 0.8700 | 87.00% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5732 | 57.32% |
| Acute Oral Toxicity (c) | III | 0.5345 | 53.45% |
| Estrogen receptor binding | + | 0.7765 | 77.65% |
| Androgen receptor binding | + | 0.6522 | 65.22% |
| Thyroid receptor binding | - | 0.5097 | 50.97% |
| Glucocorticoid receptor binding | + | 0.8343 | 83.43% |
| Aromatase binding | + | 0.6509 | 65.09% |
| PPAR gamma | + | 0.6338 | 63.38% |
| Honey bee toxicity | - | 0.8102 | 81.02% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9025 | 90.25% |
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 | 99.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.09% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.68% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.20% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.88% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.07% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.97% | 96.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.14% | 92.94% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.61% | 97.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.13% | 97.09% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.86% | 95.64% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.63% | 85.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.47% | 93.04% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.17% | 98.46% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.22% | 96.67% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.10% | 96.38% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.69% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.33% | 86.33% |
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 | 139584636 |
| LOTUS | LTS0147313 |
| wikiData | Q77372935 |