CID 156580610
| Internal ID | 5ff70b66-cddc-431b-a827-c04dc550d6a7 |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Cyclic carboximidic acids |
| IUPAC Name | (3Z,5E,7Z,9Z,12R,13E,15E,17Z,19Z,21Z,23R)-12-hydroxy-23-methyl-1-azacyclotetracosa-3,5,7,9,13,15,17,19,21-nonaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H29NO2/c1-22-17-13-9-5-2-3-6-10-14-18-23(26)19-15-11-7-4-8-12-16-20-24(27)25-21-22/h2-18,20,22-23,26H,19,21H2,1H3,(H,25,27)/b3-2-,7-4-,9-5-,10-6+,12-8+,15-11-,17-13-,18-14+,20-16-/t22-,23+/m1/s1 |
| InChI Key | KPEMWDNFHKXYQE-JGACXRMSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H29NO2 |
| Molecular Weight | 363.50 g/mol |
| Exact Mass | 363.219829168 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.7512 | 75.12% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5601 | 56.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8934 | 89.34% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7502 | 75.02% |
| P-glycoprotein inhibitior | - | 0.6472 | 64.72% |
| P-glycoprotein substrate | - | 0.7453 | 74.53% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8906 | 89.06% |
| CYP3A4 inhibition | - | 0.9754 | 97.54% |
| CYP2C9 inhibition | - | 0.9363 | 93.63% |
| CYP2C19 inhibition | - | 0.9403 | 94.03% |
| CYP2D6 inhibition | - | 0.9530 | 95.30% |
| CYP1A2 inhibition | - | 0.9294 | 92.94% |
| CYP2C8 inhibition | - | 0.9230 | 92.30% |
| CYP inhibitory promiscuity | - | 0.9893 | 98.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7238 | 72.38% |
| Carcinogenicity (trinary) | Non-required | 0.5181 | 51.81% |
| Eye corrosion | - | 0.8883 | 88.83% |
| Eye irritation | - | 0.9368 | 93.68% |
| Skin irritation | - | 0.7305 | 73.05% |
| Skin corrosion | - | 0.9338 | 93.38% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8682 | 86.82% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | - | 0.8975 | 89.75% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4711 | 47.11% |
| Acute Oral Toxicity (c) | III | 0.5715 | 57.15% |
| Estrogen receptor binding | + | 0.6521 | 65.21% |
| Androgen receptor binding | - | 0.5474 | 54.74% |
| Thyroid receptor binding | - | 0.4928 | 49.28% |
| Glucocorticoid receptor binding | - | 0.6260 | 62.60% |
| Aromatase binding | + | 0.6519 | 65.19% |
| PPAR gamma | + | 0.6688 | 66.88% |
| Honey bee toxicity | - | 0.8950 | 89.50% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.9846 | 98.46% |
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 | 94.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.10% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.01% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.05% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.95% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.76% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.74% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.69% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.51% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.35% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.23% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.04% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.78% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.15% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.59% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.35% | 91.07% |
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 | 156580610 |
| LOTUS | LTS0190075 |
| wikiData | Q105144142 |