Tritoniopsin B, rel-
| Internal ID | d51669ec-e5e9-4f22-bd8a-47293241d06a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | [(1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-hydroperoxy-8-hydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo[8.6.1.13,7.02,9]octadecan-16-yl] butanoate |
| SMILES (Canonical) | CCCC(=O)OC1(CCC(C(=C)CC2C3C(C1O2)C4CC(C3(C)O)OCC4C)OO)C |
| SMILES (Isomeric) | CCCC(=O)O[C@@]1(CC[C@@H](C(=C)C[C@@H]2[C@@H]3[C@H]([C@H]1O2)[C@@H]4C[C@H]([C@]3(C)O)OC[C@@H]4C)OO)C |
| InChI | InChI=1S/C24H38O7/c1-6-7-19(25)30-23(4)9-8-16(31-27)13(2)10-17-21-20(22(23)29-17)15-11-18(24(21,5)26)28-12-14(15)3/h14-18,20-22,26-27H,2,6-12H2,1,3-5H3/t14-,15+,16-,17+,18+,20+,21+,22+,23+,24-/m0/s1 |
| InChI Key | VYGDZAKXSTVQPQ-CVMYZUFNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H38O7 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| RefChem:933549 |
| ((1R,2R,3R,4R,7R,8R,9S,10R,13S,16R)-13-hydroperoxy-8-hydroxy-4,8,16-trimethyl-12-methylidene-6,17-dioxatetracyclo(8.6.1.13,7.02,9)octadecan-16-yl) butanoate |
| Tritoniopsin B, rel- |
| CHEMBL1822730 |
| CHEBI:69360 |
| Q27137699 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9645 | 96.45% |
| Caco-2 | - | 0.6663 | 66.63% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7126 | 71.26% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.8203 | 82.03% |
| OATP1B3 inhibitior | + | 0.9041 | 90.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5860 | 58.60% |
| P-glycoprotein inhibitior | - | 0.5649 | 56.49% |
| P-glycoprotein substrate | + | 0.5975 | 59.75% |
| CYP3A4 substrate | + | 0.6954 | 69.54% |
| CYP2C9 substrate | - | 0.6126 | 61.26% |
| CYP2D6 substrate | - | 0.8621 | 86.21% |
| CYP3A4 inhibition | - | 0.7252 | 72.52% |
| CYP2C9 inhibition | - | 0.8030 | 80.30% |
| CYP2C19 inhibition | - | 0.7917 | 79.17% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | - | 0.7642 | 76.42% |
| CYP2C8 inhibition | + | 0.6277 | 62.77% |
| CYP inhibitory promiscuity | - | 0.6823 | 68.23% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5672 | 56.72% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9232 | 92.32% |
| Skin irritation | + | 0.5167 | 51.67% |
| Skin corrosion | - | 0.9226 | 92.26% |
| Ames mutagenesis | - | 0.5861 | 58.61% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5156 | 51.56% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8809 | 88.09% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7115 | 71.15% |
| Acute Oral Toxicity (c) | III | 0.4467 | 44.67% |
| Estrogen receptor binding | + | 0.7846 | 78.46% |
| Androgen receptor binding | + | 0.6380 | 63.80% |
| Thyroid receptor binding | + | 0.5835 | 58.35% |
| Glucocorticoid receptor binding | + | 0.7818 | 78.18% |
| Aromatase binding | + | 0.7145 | 71.45% |
| PPAR gamma | + | 0.6451 | 64.51% |
| Honey bee toxicity | - | 0.7445 | 74.45% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6145 | 61.45% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 | 99.25% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.57% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.65% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.18% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.50% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.17% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.13% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.00% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.05% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.75% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.04% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.96% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.52% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.78% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.68% | 89.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.12% | 89.05% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.54% | 98.59% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.24% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54671807 |
| LOTUS | LTS0091603 |
| wikiData | Q27137699 |