Thyrsenol A
| Internal ID | 4493bd0a-9f62-42a5-ac79-ef8b2a45d69b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,5S)-2-[(4aR,6R,8aS)-6-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-2-yl]-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,2,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H51BrO8/c1-25(2,34)21-12-15-27(5,37-21)20(33)11-17-30(35,18-32)24-9-8-22-28(6,38-24)16-13-23(36-22)29(7)14-10-19(31)26(3,4)39-29/h9,19-23,32-35H,8,10-18H2,1-7H3/t19-,20+,21-,22-,23-,27-,28+,29+,30-/m1/s1 |
| InChI Key | BTRUPJNJODXUNZ-JNQDQRPJSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C30H51BrO8 |
| Molecular Weight | 619.60 g/mol |
| Exact Mass | 618.27673 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| CHEMBL282025 |
| DTXSID401098088 |
| 188826-89-3 |
| (2R,5S)-2-[(4aR,6R,8aS)-6-[(2S,5R)-5-Bromotetrahydro-2,6,6-trimethyl-2H-pyran-2-yl]-4,4a,6,7,8,8a-hexahydro-8a-methylpyrano[3,2-b]pyran-2-yl]-5-[(2R,5R)-tetrahydro-5-(1-hydroxy-1-methylethyl)-2-methyl-2-furanyl]-1,2,5-pentanetriol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9682 | 96.82% |
| Caco-2 | - | 0.7301 | 73.01% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6819 | 68.19% |
| OATP2B1 inhibitior | - | 0.5733 | 57.33% |
| OATP1B1 inhibitior | + | 0.8596 | 85.96% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7729 | 77.29% |
| P-glycoprotein inhibitior | + | 0.6665 | 66.65% |
| P-glycoprotein substrate | + | 0.5657 | 56.57% |
| CYP3A4 substrate | + | 0.6801 | 68.01% |
| CYP2C9 substrate | - | 0.8085 | 80.85% |
| CYP2D6 substrate | - | 0.7630 | 76.30% |
| CYP3A4 inhibition | - | 0.8701 | 87.01% |
| CYP2C9 inhibition | - | 0.7918 | 79.18% |
| CYP2C19 inhibition | - | 0.8216 | 82.16% |
| CYP2D6 inhibition | - | 0.9084 | 90.84% |
| CYP1A2 inhibition | - | 0.8377 | 83.77% |
| CYP2C8 inhibition | + | 0.5382 | 53.82% |
| CYP inhibitory promiscuity | - | 0.7910 | 79.10% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8310 | 83.10% |
| Carcinogenicity (trinary) | Non-required | 0.5167 | 51.67% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9338 | 93.38% |
| Skin irritation | - | 0.6978 | 69.78% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | - | 0.5670 | 56.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6742 | 67.42% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5476 | 54.76% |
| skin sensitisation | - | 0.8424 | 84.24% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5551 | 55.51% |
| Acute Oral Toxicity (c) | III | 0.4645 | 46.45% |
| Estrogen receptor binding | + | 0.6940 | 69.40% |
| Androgen receptor binding | + | 0.6380 | 63.80% |
| Thyroid receptor binding | + | 0.5555 | 55.55% |
| Glucocorticoid receptor binding | + | 0.7066 | 70.66% |
| Aromatase binding | + | 0.7042 | 70.42% |
| PPAR gamma | - | 0.4943 | 49.43% |
| Honey bee toxicity | - | 0.7930 | 79.30% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9774 | 97.74% |
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 | 97.73% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.93% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.66% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.43% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.30% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.01% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.52% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.35% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.14% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.09% | 93.04% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.93% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.44% | 95.56% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.68% | 98.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.28% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.15% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.80% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.03% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.86% | 96.43% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.46% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10009012 |
| LOTUS | LTS0009619 |
| wikiData | Q104945818 |