Trivirensol D
| Internal ID | 82eb10cd-74d8-486a-8b73-1a168041493f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (5aS,6R,9S,9aS)-9-[[(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]oxymethyl]-9-hydroxy-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid |
| SMILES (Canonical) | CC(C)C1CCC(=CC1C=C(CO)C(=O)OCC2(CCC(C3C2C(=O)OCC(=C3)C(=O)OCC4(CCC(C5C4C(=O)OCC(=C5)C(=O)O)C(C)C)O)C(C)C)O)CO |
| SMILES (Isomeric) | CC(C)[C@H]1CCC(=C[C@@H]1/C=C(\CO)/C(=O)OC[C@@]2(CC[C@@H]([C@@H]3[C@@H]2C(=O)OCC(=C3)C(=O)OC[C@@]4(CC[C@@H]([C@@H]5[C@@H]4C(=O)OCC(=C5)C(=O)O)C(C)C)O)C(C)C)O)CO |
| InChI | InChI=1S/C44H62O14/c1-23(2)31-8-7-26(17-45)13-27(31)14-28(18-46)39(49)57-21-43(53)12-10-33(25(5)6)35-16-30(20-56-42(52)37(35)43)40(50)58-22-44(54)11-9-32(24(3)4)34-15-29(38(47)48)19-55-41(51)36(34)44/h13-16,23-25,27,31-37,45-46,53-54H,7-12,17-22H2,1-6H3,(H,47,48)/b28-14+/t27-,31-,32-,33-,34-,35-,36-,37-,43-,44-/m1/s1 |
| InChI Key | IPTXEURWLQCBFO-PQBHEWIPSA-N |
| Popularity | 1 reference 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 | 3.50 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| CHEMBL4521700 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9330 | 93.30% |
| Caco-2 | - | 0.8625 | 86.25% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8250 | 82.50% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.8688 | 86.88% |
| OATP1B3 inhibitior | + | 0.8449 | 84.49% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5776 | 57.76% |
| BSEP inhibitior | + | 0.9696 | 96.96% |
| P-glycoprotein inhibitior | + | 0.7543 | 75.43% |
| P-glycoprotein substrate | - | 0.5124 | 51.24% |
| CYP3A4 substrate | + | 0.6903 | 69.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9142 | 91.42% |
| CYP3A4 inhibition | - | 0.8015 | 80.15% |
| CYP2C9 inhibition | - | 0.7629 | 76.29% |
| CYP2C19 inhibition | - | 0.8697 | 86.97% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.8687 | 86.87% |
| CYP2C8 inhibition | + | 0.5057 | 50.57% |
| CYP inhibitory promiscuity | - | 0.9482 | 94.82% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5809 | 58.09% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9053 | 90.53% |
| Skin irritation | - | 0.6270 | 62.70% |
| Skin corrosion | - | 0.9523 | 95.23% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6535 | 65.35% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6556 | 65.56% |
| skin sensitisation | - | 0.8547 | 85.47% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8105 | 81.05% |
| Acute Oral Toxicity (c) | III | 0.5719 | 57.19% |
| Estrogen receptor binding | + | 0.8415 | 84.15% |
| Androgen receptor binding | + | 0.7645 | 76.45% |
| Thyroid receptor binding | + | 0.5430 | 54.30% |
| Glucocorticoid receptor binding | + | 0.7361 | 73.61% |
| Aromatase binding | + | 0.6436 | 64.36% |
| PPAR gamma | + | 0.7612 | 76.12% |
| Honey bee toxicity | - | 0.7791 | 77.91% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9571 | 95.71% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.91% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.93% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.19% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.95% | 93.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.26% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.58% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.73% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.24% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.82% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.61% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.69% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.99% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.80% | 93.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.51% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.31% | 91.19% |
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 | 145721280 |
| LOTUS | LTS0010344 |
| wikiData | Q105117500 |