Trivirensol E
| Internal ID | 333a0ef0-f4c8-47ad-a456-879f5ba9c942 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (E)-3-[(3aS,4S,5R,7aS)-7a-[(5aS,6R,9S,9aS)-9-hydroxy-9-[[(E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carbonyl]oxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)prop-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H62O14/c1-23(2)31-8-7-26(17-45)13-27(31)14-29(19-47)39(50)56-21-43(54)11-9-32(24(3)4)34-16-30(20-55-41(52)36(34)43)40(51)58-44-12-10-33(25(5)6)35(15-28(18-46)38(48)49)37(44)42(53)57-22-44/h13-16,23-25,27,31-37,45-47,54H,7-12,17-22H2,1-6H3,(H,48,49)/b28-15+,29-14+/t27-,31-,32-,33-,34-,35-,36-,37-,43-,44-/m1/s1 |
| InChI Key | CJKDKUQKMACLGX-FACKWFBASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H62O14 |
| Molecular Weight | 815.00 g/mol |
| Exact Mass | 814.41395665 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 14 |
| CHEMBL4457702 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9160 | 91.60% |
| Caco-2 | - | 0.8590 | 85.90% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7831 | 78.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8439 | 84.39% |
| OATP1B3 inhibitior | + | 0.9255 | 92.55% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9689 | 96.89% |
| P-glycoprotein inhibitior | + | 0.7645 | 76.45% |
| P-glycoprotein substrate | + | 0.6651 | 66.51% |
| CYP3A4 substrate | + | 0.7188 | 71.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9102 | 91.02% |
| CYP3A4 inhibition | - | 0.8591 | 85.91% |
| CYP2C9 inhibition | - | 0.7044 | 70.44% |
| CYP2C19 inhibition | - | 0.8798 | 87.98% |
| CYP2D6 inhibition | - | 0.9351 | 93.51% |
| CYP1A2 inhibition | - | 0.9156 | 91.56% |
| CYP2C8 inhibition | + | 0.6285 | 62.85% |
| CYP inhibitory promiscuity | - | 0.8851 | 88.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5173 | 51.73% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9077 | 90.77% |
| Skin irritation | - | 0.5779 | 57.79% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3642 | 36.42% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6056 | 60.56% |
| skin sensitisation | - | 0.8841 | 88.41% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7180 | 71.80% |
| Acute Oral Toxicity (c) | III | 0.4772 | 47.72% |
| Estrogen receptor binding | + | 0.8462 | 84.62% |
| Androgen receptor binding | + | 0.7648 | 76.48% |
| Thyroid receptor binding | + | 0.5624 | 56.24% |
| Glucocorticoid receptor binding | + | 0.7600 | 76.00% |
| Aromatase binding | + | 0.6405 | 64.05% |
| PPAR gamma | + | 0.7796 | 77.96% |
| Honey bee toxicity | - | 0.7093 | 70.93% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9613 | 96.13% |
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 | 96.98% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.71% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.12% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.81% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.37% | 96.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.47% | 89.63% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.23% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.99% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.34% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.16% | 94.75% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.06% | 93.67% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.69% | 92.97% |
| CHEMBL5028 | O14672 | ADAM10 | 85.35% | 97.50% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 85.14% | 92.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.75% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.40% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.61% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.39% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.92% | 97.79% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.97% | 96.61% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.32% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721281 |
| LOTUS | LTS0139864 |
| wikiData | Q104961263 |