Monacyclinone F
| Internal ID | 5322ba8a-b8ef-427e-935f-a7ae314b4b8f |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides |
| IUPAC Name | (6R)-16-[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-8-[(2S,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.01,3.03,8.010,12.014,19]icosa-14(19),15,17-triene-4,13,20-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H46N2O10/c1-17-21(36(4)5)10-12-23(43-17)19-8-9-20-27(28(19)39)30(41)33-25(45-33)15-32(46-26-13-11-22(37(6)7)18(2)44-26)16-31(3,42)14-24(38)34(32)35(33,47-34)29(20)40/h8-9,17-18,21-23,25-26,39,42H,10-16H2,1-7H3/t17-,18-,21-,22-,23+,25?,26-,31-,32?,33?,34?,35?/m0/s1 |
| InChI Key | GNSGHWZQMITMHG-LFWYWDCSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H46N2O10 |
| Molecular Weight | 654.70 g/mol |
| Exact Mass | 654.31524567 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8045 | 80.45% |
| Caco-2 | - | 0.8139 | 81.39% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4515 | 45.15% |
| OATP2B1 inhibitior | - | 0.7166 | 71.66% |
| OATP1B1 inhibitior | + | 0.8382 | 83.82% |
| OATP1B3 inhibitior | + | 0.9223 | 92.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9550 | 95.50% |
| P-glycoprotein inhibitior | + | 0.7799 | 77.99% |
| P-glycoprotein substrate | + | 0.7311 | 73.11% |
| CYP3A4 substrate | + | 0.7407 | 74.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7984 | 79.84% |
| CYP3A4 inhibition | - | 0.6431 | 64.31% |
| CYP2C9 inhibition | - | 0.8280 | 82.80% |
| CYP2C19 inhibition | - | 0.8200 | 82.00% |
| CYP2D6 inhibition | - | 0.8310 | 83.10% |
| CYP1A2 inhibition | - | 0.6930 | 69.30% |
| CYP2C8 inhibition | + | 0.5928 | 59.28% |
| CYP inhibitory promiscuity | - | 0.9160 | 91.60% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5876 | 58.76% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9175 | 91.75% |
| Skin irritation | - | 0.7747 | 77.47% |
| Skin corrosion | - | 0.9196 | 91.96% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4627 | 46.27% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8594 | 85.94% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6605 | 66.05% |
| Acute Oral Toxicity (c) | III | 0.4694 | 46.94% |
| Estrogen receptor binding | + | 0.7974 | 79.74% |
| Androgen receptor binding | + | 0.7708 | 77.08% |
| Thyroid receptor binding | + | 0.5660 | 56.60% |
| Glucocorticoid receptor binding | + | 0.8205 | 82.05% |
| Aromatase binding | + | 0.7344 | 73.44% |
| PPAR gamma | + | 0.7297 | 72.97% |
| Honey bee toxicity | - | 0.7824 | 78.24% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6550 | 65.50% |
| Fish aquatic toxicity | + | 0.8883 | 88.83% |
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 | 99.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.35% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.41% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.08% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.79% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.09% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.98% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.43% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 90.82% | 85.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.44% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.31% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.81% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.05% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.01% | 93.04% |
| CHEMBL240 | Q12809 | HERG | 85.84% | 89.76% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.49% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.77% | 94.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.71% | 97.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.10% | 96.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.14% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.78% | 97.79% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.05% | 95.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588280 |
| LOTUS | LTS0005267 |
| wikiData | Q105013225 |