Micromonolactam
| Internal ID | 8c61a972-96e8-47dc-a5c1-a94b6d7fd0eb |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Cyclic carboximidic acids |
| IUPAC Name | (3E,5E,7E,15E,17E,19E,21E,23Z)-10,11,12,14-tetrahydroxy-9,19,26-trimethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H39NO5/c1-21-14-8-4-6-10-17-23(3)29-26(32)19-11-7-5-9-16-22(2)27(33)28(34)25(31)20-24(30)18-13-12-15-21/h4-16,18-19,22-25,27-28,30-31,33-34H,17,20H2,1-3H3,(H,29,32)/b7-5+,8-4+,10-6-,15-12+,16-9+,18-13+,19-11+,21-14+ |
| InChI Key | HLJLAUKKXYIBLT-BTWUSTLMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H39NO5 |
| Molecular Weight | 469.60 g/mol |
| Exact Mass | 469.28282334 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9144 | 91.44% |
| Caco-2 | - | 0.7485 | 74.85% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4595 | 45.95% |
| OATP2B1 inhibitior | - | 0.7140 | 71.40% |
| OATP1B1 inhibitior | + | 0.8699 | 86.99% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8651 | 86.51% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5134 | 51.34% |
| CYP3A4 substrate | + | 0.6356 | 63.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8877 | 88.77% |
| CYP3A4 inhibition | - | 0.9407 | 94.07% |
| CYP2C9 inhibition | - | 0.9082 | 90.82% |
| CYP2C19 inhibition | - | 0.8923 | 89.23% |
| CYP2D6 inhibition | - | 0.9069 | 90.69% |
| CYP1A2 inhibition | - | 0.9054 | 90.54% |
| CYP2C8 inhibition | - | 0.7459 | 74.59% |
| CYP inhibitory promiscuity | - | 0.9689 | 96.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5979 | 59.79% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9684 | 96.84% |
| Skin irritation | - | 0.7511 | 75.11% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | + | 0.5746 | 57.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8910 | 89.10% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6228 | 62.28% |
| skin sensitisation | - | 0.8706 | 87.06% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7542 | 75.42% |
| Acute Oral Toxicity (c) | III | 0.4915 | 49.15% |
| Estrogen receptor binding | + | 0.7118 | 71.18% |
| Androgen receptor binding | - | 0.6227 | 62.27% |
| Thyroid receptor binding | + | 0.5299 | 52.99% |
| Glucocorticoid receptor binding | + | 0.5897 | 58.97% |
| Aromatase binding | + | 0.5213 | 52.13% |
| PPAR gamma | + | 0.5816 | 58.16% |
| Honey bee toxicity | - | 0.7899 | 78.99% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.8360 | 83.60% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.87% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.81% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.68% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.01% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.88% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.08% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.22% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.02% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.61% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.62% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.61% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.08% | 91.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.65% | 93.03% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.05% | 88.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.32% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.29% | 90.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.21% | 86.00% |
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 | 139588799 |
| LOTUS | LTS0273417 |
| wikiData | Q105030173 |