Gunnilactam A
| Internal ID | b5964a3c-7e82-459e-864a-2dd98c9db3c2 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines |
| IUPAC Name | (1R,2S,5E,7S,10S,13S,17S)-1,7-dihydroxy-2,10,17-trimethyl-3,11,16,20-tetrazatricyclo[11.7.1.014,19]henicosa-5,14(19)-diene-4,12,15-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30N4O5/c1-10-4-5-13(25)6-7-16(26)23-12(3)20(29)9-14(18(27)21-10)17-15(24-20)8-11(2)22-19(17)28/h6-7,10-14,24-25,29H,4-5,8-9H2,1-3H3,(H,21,27)(H,22,28)(H,23,26)/b7-6+/t10-,11-,12-,13-,14-,20+/m0/s1 |
| InChI Key | USZPQXPTZZQXAO-LOJNFMIOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30N4O5 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.22162007 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.83 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 0 |
| CHEMBL4210553 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9126 | 91.26% |
| Caco-2 | - | 0.7731 | 77.31% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7500 | 75.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8886 | 88.86% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8110 | 81.10% |
| BSEP inhibitior | - | 0.7121 | 71.21% |
| P-glycoprotein inhibitior | - | 0.7872 | 78.72% |
| P-glycoprotein substrate | + | 0.5614 | 56.14% |
| CYP3A4 substrate | + | 0.6383 | 63.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | - | 0.8262 | 82.62% |
| CYP2C9 inhibition | - | 0.7836 | 78.36% |
| CYP2C19 inhibition | - | 0.7542 | 75.42% |
| CYP2D6 inhibition | - | 0.9287 | 92.87% |
| CYP1A2 inhibition | - | 0.8636 | 86.36% |
| CYP2C8 inhibition | - | 0.7343 | 73.43% |
| CYP inhibitory promiscuity | - | 0.8510 | 85.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5954 | 59.54% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9914 | 99.14% |
| Skin irritation | - | 0.7468 | 74.68% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | + | 0.5230 | 52.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6208 | 62.08% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8474 | 84.74% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6779 | 67.79% |
| Acute Oral Toxicity (c) | III | 0.5636 | 56.36% |
| Estrogen receptor binding | + | 0.5889 | 58.89% |
| Androgen receptor binding | + | 0.5321 | 53.21% |
| Thyroid receptor binding | - | 0.5380 | 53.80% |
| Glucocorticoid receptor binding | + | 0.6887 | 68.87% |
| Aromatase binding | + | 0.5383 | 53.83% |
| PPAR gamma | + | 0.6463 | 64.63% |
| Honey bee toxicity | - | 0.8561 | 85.61% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6736 | 67.36% |
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 | 95.15% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.17% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.91% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.60% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.75% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.74% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.53% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.11% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.72% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.58% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 87.27% | 96.01% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.95% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.63% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.74% | 99.23% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.11% | 93.67% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.00% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.92% | 90.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.71% | 92.88% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.06% | 95.62% |
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 | 139589737 |
| LOTUS | LTS0240779 |
| wikiData | Q105278623 |