cespitulactam G
| Internal ID | 0303dc4c-9515-4605-8443-fac4a63dc33c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (1S,3E,5S,10R)-15-ethyl-1,5-dihydroxy-3,17,17-trimethyl-7-methylidene-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one |
| SMILES (Canonical) | CCN1C(=O)C2=C3C1(CC(=CC(CC(=C)CCC(C3(C)C)CC2)O)C)O |
| SMILES (Isomeric) | CCN1C(=O)C2=C3[C@]1(C/C(=C/[C@H](CC(=C)CC[C@@H](C3(C)C)CC2)O)/C)O |
| InChI | InChI=1S/C22H33NO3/c1-6-23-20(25)18-10-9-16-8-7-14(2)11-17(24)12-15(3)13-22(23,26)19(18)21(16,4)5/h12,16-17,24,26H,2,6-11,13H2,1,3-5H3/b15-12+/t16-,17+,22+/m1/s1 |
| InChI Key | QVSCVFBZASTJAJ-ZFZHFZBNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H33NO3 |
| Molecular Weight | 359.50 g/mol |
| Exact Mass | 359.24604391 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL438341 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.7292 | 72.92% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6055 | 60.55% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.9023 | 90.23% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7041 | 70.41% |
| BSEP inhibitior | + | 0.6552 | 65.52% |
| P-glycoprotein inhibitior | - | 0.7852 | 78.52% |
| P-glycoprotein substrate | - | 0.5850 | 58.50% |
| CYP3A4 substrate | + | 0.6209 | 62.09% |
| CYP2C9 substrate | - | 0.8103 | 81.03% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.7641 | 76.41% |
| CYP2C9 inhibition | - | 0.7790 | 77.90% |
| CYP2C19 inhibition | - | 0.7979 | 79.79% |
| CYP2D6 inhibition | - | 0.8615 | 86.15% |
| CYP1A2 inhibition | - | 0.7854 | 78.54% |
| CYP2C8 inhibition | - | 0.7944 | 79.44% |
| CYP inhibitory promiscuity | - | 0.6584 | 65.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5134 | 51.34% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9107 | 91.07% |
| Skin irritation | - | 0.7308 | 73.08% |
| Skin corrosion | - | 0.8731 | 87.31% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3730 | 37.30% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8440 | 84.40% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.5524 | 55.24% |
| Acute Oral Toxicity (c) | III | 0.6042 | 60.42% |
| Estrogen receptor binding | + | 0.6057 | 60.57% |
| Androgen receptor binding | + | 0.5475 | 54.75% |
| Thyroid receptor binding | + | 0.5507 | 55.07% |
| Glucocorticoid receptor binding | + | 0.7434 | 74.34% |
| Aromatase binding | + | 0.6969 | 69.69% |
| PPAR gamma | + | 0.6055 | 60.55% |
| Honey bee toxicity | - | 0.8624 | 86.24% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9651 | 96.51% |
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 | 99.42% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.38% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.06% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.91% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.10% | 91.11% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.17% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.96% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.48% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.90% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.47% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.08% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.57% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.34% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.91% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.77% | 94.45% |
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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| PubChem | 24762912 |
| LOTUS | LTS0115127 |
| wikiData | Q105228873 |