Gunnilactam B
| Internal ID | 038382b5-7f6d-46cc-a9c6-7e2c81246e1a |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines |
| IUPAC Name | (1R,2S,5E,7S,10S,13S)-1,7-dihydroxy-2,10,17-trimethyl-3,11,16,20-tetrazatricyclo[11.7.1.014,19]henicosa-5,14(19),17-triene-4,12,15-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28N4O5/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/h6-8,10,12-14,24-25,29H,4-5,9H2,1-3H3,(H,21,27)(H,22,28)(H,23,26)/b7-6+/t10-,12-,13-,14-,20+/m0/s1 |
| InChI Key | JCEIASOPZZRWEA-QWRNXUSOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28N4O5 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.20597001 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.01 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 0 |
| RefChem:922604 |
| CHEBI:207874 |
| (1R,2S,5E,7S,10S,13S)-1,7-dihydroxy-2,10,17-trimethyl-3,11,16,20-tetrazatricyclo[11.7.1.014,19]henicosa-5,14(19),17-triene-4,12,15-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9084 | 90.84% |
| Caco-2 | - | 0.7924 | 79.24% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5457 | 54.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.9385 | 93.85% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8792 | 87.92% |
| BSEP inhibitior | - | 0.5286 | 52.86% |
| P-glycoprotein inhibitior | - | 0.7655 | 76.55% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6544 | 65.44% |
| CYP2C9 substrate | - | 0.7940 | 79.40% |
| CYP2D6 substrate | - | 0.8687 | 86.87% |
| CYP3A4 inhibition | - | 0.7384 | 73.84% |
| CYP2C9 inhibition | - | 0.7889 | 78.89% |
| CYP2C19 inhibition | - | 0.7599 | 75.99% |
| CYP2D6 inhibition | - | 0.9260 | 92.60% |
| CYP1A2 inhibition | - | 0.7394 | 73.94% |
| CYP2C8 inhibition | - | 0.6940 | 69.40% |
| CYP inhibitory promiscuity | - | 0.7785 | 77.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6140 | 61.40% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9927 | 99.27% |
| Skin irritation | - | 0.7923 | 79.23% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | + | 0.5430 | 54.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6964 | 69.64% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8667 | 86.67% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7089 | 70.89% |
| Acute Oral Toxicity (c) | III | 0.6150 | 61.50% |
| Estrogen receptor binding | + | 0.5480 | 54.80% |
| Androgen receptor binding | + | 0.6360 | 63.60% |
| Thyroid receptor binding | - | 0.5338 | 53.38% |
| Glucocorticoid receptor binding | + | 0.6530 | 65.30% |
| Aromatase binding | - | 0.4871 | 48.71% |
| PPAR gamma | + | 0.5786 | 57.86% |
| Honey bee toxicity | - | 0.8524 | 85.24% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7154 | 71.54% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.73% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.98% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.88% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.93% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.73% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.87% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.69% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.58% | 93.03% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.61% | 91.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.31% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.91% | 90.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.35% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.69% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.49% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.35% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.32% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.97% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.76% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.47% | 92.94% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.21% | 92.68% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.51% | 86.00% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.90% | 99.29% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.24% | 94.80% |
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 | 139589738 |
| LOTUS | LTS0152718 |
| wikiData | Q105124763 |