Mirilactam C
| Internal ID | e9a7853b-77f2-4f8b-9ca2-913503793b64 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (1S,2E,5S,6S,7R,9S,10Z,16R,17R,18R,19S,21R,24R)-5,6,7,9,19-pentahydroxy-14,21-dimethyl-22-azatetracyclo[14.10.0.017,24.018,22]hexacosa-2,10,12,14,25-pentaen-23-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H37NO6/c1-15-6-3-4-8-18(29)14-23(32)26(33)21(30)9-5-7-17-10-11-19-24(20(17)12-15)25-22(31)13-16(2)28(25)27(19)34/h3-8,10-12,16-26,29-33H,9,13-14H2,1-2H3/b6-3?,7-5+,8-4-,15-12?/t16-,17+,18-,19-,20+,21+,22+,23-,24+,25+,26+/m1/s1 |
| InChI Key | DSEKKOLZJYKRED-ZCVMFFBUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H37NO6 |
| Molecular Weight | 471.60 g/mol |
| Exact Mass | 471.26208790 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9673 | 96.73% |
| Caco-2 | - | 0.7906 | 79.06% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5403 | 54.03% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8710 | 87.10% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5586 | 55.86% |
| P-glycoprotein inhibitior | - | 0.6394 | 63.94% |
| P-glycoprotein substrate | - | 0.5279 | 52.79% |
| CYP3A4 substrate | + | 0.6441 | 64.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8583 | 85.83% |
| CYP3A4 inhibition | - | 0.9680 | 96.80% |
| CYP2C9 inhibition | - | 0.9011 | 90.11% |
| CYP2C19 inhibition | - | 0.8554 | 85.54% |
| CYP2D6 inhibition | - | 0.9180 | 91.80% |
| CYP1A2 inhibition | - | 0.8489 | 84.89% |
| CYP2C8 inhibition | - | 0.6862 | 68.62% |
| CYP inhibitory promiscuity | - | 0.9050 | 90.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5380 | 53.80% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9798 | 97.98% |
| Skin irritation | - | 0.7607 | 76.07% |
| Skin corrosion | - | 0.9339 | 93.39% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3613 | 36.13% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5407 | 54.07% |
| skin sensitisation | - | 0.8587 | 85.87% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7265 | 72.65% |
| Acute Oral Toxicity (c) | III | 0.4642 | 46.42% |
| Estrogen receptor binding | + | 0.6117 | 61.17% |
| Androgen receptor binding | + | 0.5978 | 59.78% |
| Thyroid receptor binding | - | 0.5723 | 57.23% |
| Glucocorticoid receptor binding | - | 0.4869 | 48.69% |
| Aromatase binding | - | 0.5673 | 56.73% |
| PPAR gamma | - | 0.5358 | 53.58% |
| Honey bee toxicity | - | 0.7810 | 78.10% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.5210 | 52.10% |
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 | 95.92% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.72% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.68% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.47% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.84% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.96% | 86.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.83% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.65% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.46% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.79% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.59% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.57% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.17% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.12% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.65% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684240 |
| LOTUS | LTS0208831 |
| wikiData | Q104987803 |