Macrocidin A
| Internal ID | b031622e-2f54-461e-a5d6-dfdd1ab24c87 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers |
| IUPAC Name | (3S,6Z,8R,12S,14S)-7-hydroxy-8-methyl-13,16-dioxa-4-azatetracyclo[15.2.2.13,6.012,14]docosa-1(20),6,17(21),18-tetraene-5,22-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H23NO5/c1-11-3-2-4-15-16(26-15)10-25-13-7-5-12(6-8-13)9-14-19(23)17(18(11)22)20(24)21-14/h5-8,11,14-16,22H,2-4,9-10H2,1H3,(H,21,24)/b18-17-/t11-,14+,15+,16+/m1/s1 |
| InChI Key | MMJLIEREEJXFMU-UUAKWSOVSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C20H23NO5 |
| Molecular Weight | 357.40 g/mol |
| Exact Mass | 357.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 88.20 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| RefChem:925138 |
| CHEBI:202674 |
| (3S,6Z,8R,12S,14S)-7-hydroxy-8-methyl-13,16-dioxa-4-azatetracyclo[15.2.2.13,6.012,14]docosa-1(20),6,17(21),18-tetraene-5,22-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | - | 0.5321 | 53.21% |
| Blood Brain Barrier | + | 0.5121 | 51.21% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7522 | 75.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8622 | 86.22% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7956 | 79.56% |
| BSEP inhibitior | + | 0.8179 | 81.79% |
| P-glycoprotein inhibitior | - | 0.5079 | 50.79% |
| P-glycoprotein substrate | + | 0.5203 | 52.03% |
| CYP3A4 substrate | + | 0.5691 | 56.91% |
| CYP2C9 substrate | - | 0.6081 | 60.81% |
| CYP2D6 substrate | - | 0.8622 | 86.22% |
| CYP3A4 inhibition | - | 0.9167 | 91.67% |
| CYP2C9 inhibition | - | 0.8639 | 86.39% |
| CYP2C19 inhibition | - | 0.8102 | 81.02% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | - | 0.7764 | 77.64% |
| CYP2C8 inhibition | - | 0.6662 | 66.62% |
| CYP inhibitory promiscuity | - | 0.9177 | 91.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5075 | 50.75% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9881 | 98.81% |
| Skin irritation | - | 0.7494 | 74.94% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3645 | 36.45% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8345 | 83.45% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5595 | 55.95% |
| Acute Oral Toxicity (c) | III | 0.5709 | 57.09% |
| Estrogen receptor binding | + | 0.6220 | 62.20% |
| Androgen receptor binding | + | 0.6442 | 64.42% |
| Thyroid receptor binding | - | 0.6004 | 60.04% |
| Glucocorticoid receptor binding | + | 0.6153 | 61.53% |
| Aromatase binding | + | 0.6091 | 60.91% |
| PPAR gamma | + | 0.7385 | 73.85% |
| Honey bee toxicity | - | 0.8547 | 85.47% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8911 | 89.11% |
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 | 97.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.94% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.76% | 97.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.24% | 92.51% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.57% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.43% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.14% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.08% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.03% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.87% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.37% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.14% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.81% | 92.94% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.46% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.37% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.39% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.35% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54751354 |
| LOTUS | LTS0142605 |
| wikiData | Q77372816 |