chelonaplysin B
| Internal ID | d33ebbc2-df0e-4ceb-9b91-b5b0df59ae72 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (2R,3S,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O4/c1-11-6-5-8-19(2,3)13-7-9-20(4,15(11)13)16-12-10-14(21)23-18(12)24-17(16)22/h12-13,15-18,22H,1,5-10H2,2-4H3/t12-,13-,15-,16-,17-,18+,20-/m1/s1 |
| InChI Key | MQCRZIHSAFOQTA-VLXZLCHZSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (2R,3S,3aR,6aR)-3-((1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo(2,3-b)furan-5-one |
| (2R,3S,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one |
| RefChem:125111 |
| CHEMBL464636 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | + | 0.5905 | 59.05% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6093 | 60.93% |
| OATP2B1 inhibitior | - | 0.8630 | 86.30% |
| OATP1B1 inhibitior | + | 0.7779 | 77.79% |
| OATP1B3 inhibitior | - | 0.2139 | 21.39% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7912 | 79.12% |
| P-glycoprotein inhibitior | - | 0.7341 | 73.41% |
| P-glycoprotein substrate | - | 0.8236 | 82.36% |
| CYP3A4 substrate | + | 0.7025 | 70.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8650 | 86.50% |
| CYP3A4 inhibition | - | 0.8921 | 89.21% |
| CYP2C9 inhibition | - | 0.7747 | 77.47% |
| CYP2C19 inhibition | - | 0.7669 | 76.69% |
| CYP2D6 inhibition | - | 0.9442 | 94.42% |
| CYP1A2 inhibition | + | 0.5656 | 56.56% |
| CYP2C8 inhibition | - | 0.6067 | 60.67% |
| CYP inhibitory promiscuity | - | 0.9431 | 94.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5531 | 55.31% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | - | 0.8974 | 89.74% |
| Skin irritation | - | 0.5302 | 53.02% |
| Skin corrosion | - | 0.9064 | 90.64% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5108 | 51.08% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6036 | 60.36% |
| skin sensitisation | - | 0.7356 | 73.56% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5281 | 52.81% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5645 | 56.45% |
| Acute Oral Toxicity (c) | III | 0.4057 | 40.57% |
| Estrogen receptor binding | + | 0.8242 | 82.42% |
| Androgen receptor binding | + | 0.5816 | 58.16% |
| Thyroid receptor binding | + | 0.7744 | 77.44% |
| Glucocorticoid receptor binding | + | 0.8733 | 87.33% |
| Aromatase binding | + | 0.6344 | 63.44% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8465 | 84.65% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 93.85% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.17% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.87% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.21% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.67% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.44% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.90% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.33% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.32% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.23% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.13% | 98.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.59% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.95% | 96.43% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.29% | 91.49% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.24% | 93.04% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.18% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.02% | 95.89% |
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 | 23426866 |
| LOTUS | LTS0193082 |
| wikiData | Q105169892 |