Mirilactam E
| Internal ID | c875112b-9c78-4287-b0f6-44b22249c1bc |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (1R,2R,4E,6E,8E,12S,14R,15Z,21E,23S,24R,26S)-2,14,24,26-tetrahydroxy-12,19-dimethyl-27-oxa-11-azabicyclo[21.3.1]heptacosa-4,6,8,15,17,19,21-heptaen-10-one |
| SMILES (Canonical) | CC1CC(C=CC=CC(=CC=CC2C(CC(C(O2)C(CC=CC=CC=CC(=O)N1)O)O)O)C)O |
| SMILES (Isomeric) | C[C@H]1C[C@H](/C=C\C=CC(=C/C=C/[C@H]2[C@@H](C[C@@H]([C@H](O2)[C@@H](C/C=C/C=C/C=C/C(=O)N1)O)O)O)C)O |
| InChI | InChI=1S/C27H37NO6/c1-19-11-8-9-13-21(29)17-20(2)28-26(33)16-7-5-3-4-6-14-22(30)27-24(32)18-23(31)25(34-27)15-10-12-19/h3-13,15-16,20-25,27,29-32H,14,17-18H2,1-2H3,(H,28,33)/b5-3+,6-4+,11-8?,13-9-,15-10+,16-7+,19-12?/t20-,21-,22+,23+,24-,25-,27+/m0/s1 |
| InChI Key | ZAINSKDVPCUXIB-WXPPDRPUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H37NO6 |
| Molecular Weight | 471.60 g/mol |
| Exact Mass | 471.26208790 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9265 | 92.65% |
| Caco-2 | - | 0.7291 | 72.91% |
| Blood Brain Barrier | + | 0.5121 | 51.21% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4985 | 49.85% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8777 | 87.77% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7955 | 79.55% |
| P-glycoprotein inhibitior | - | 0.4438 | 44.38% |
| P-glycoprotein substrate | + | 0.5214 | 52.14% |
| CYP3A4 substrate | + | 0.6524 | 65.24% |
| CYP2C9 substrate | - | 0.8093 | 80.93% |
| CYP2D6 substrate | - | 0.8805 | 88.05% |
| CYP3A4 inhibition | - | 0.9728 | 97.28% |
| CYP2C9 inhibition | - | 0.9140 | 91.40% |
| CYP2C19 inhibition | - | 0.9066 | 90.66% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.9258 | 92.58% |
| CYP2C8 inhibition | - | 0.5825 | 58.25% |
| CYP inhibitory promiscuity | - | 0.9679 | 96.79% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5671 | 56.71% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9632 | 96.32% |
| Skin irritation | - | 0.7458 | 74.58% |
| Skin corrosion | - | 0.9350 | 93.50% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9039 | 90.39% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8579 | 85.79% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6507 | 65.07% |
| Acute Oral Toxicity (c) | III | 0.5297 | 52.97% |
| Estrogen receptor binding | + | 0.6539 | 65.39% |
| Androgen receptor binding | - | 0.5059 | 50.59% |
| Thyroid receptor binding | - | 0.5379 | 53.79% |
| Glucocorticoid receptor binding | + | 0.5816 | 58.16% |
| Aromatase binding | - | 0.5807 | 58.07% |
| PPAR gamma | - | 0.5098 | 50.98% |
| Honey bee toxicity | - | 0.7779 | 77.79% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.8986 | 89.86% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.09% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.65% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.22% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.20% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.95% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.91% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.34% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.95% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.70% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.79% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.48% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.44% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.27% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.40% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.84% | 90.00% |
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 | 146684242 |
| LOTUS | LTS0017711 |
| wikiData | Q105369898 |