15-Dehydroxythyrsenol A
| Internal ID | 2ed30583-e8c9-4084-9e35-da869e15ccab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,4S)-4-[(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]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,5-diol |
| SMILES (Canonical) | CC1(C(CCC(O1)(C)C2CCC3(C(O2)CC=C(O3)C(CCC(C4(CCC(O4)C(C)(C)O)C)O)CO)C)Br)C |
| SMILES (Isomeric) | C[C@]1(CC[C@H](C(O1)(C)C)Br)[C@H]2CC[C@]3([C@H](O2)CC=C(O3)[C@@H](CC[C@@H]([C@]4(CC[C@@H](O4)C(C)(C)O)C)O)CO)C |
| InChI | InChI=1S/C30H51BrO7/c1-26(2,34)23-13-16-28(5,37-23)22(33)10-8-19(18-32)20-9-11-24-29(6,36-20)17-14-25(35-24)30(7)15-12-21(31)27(3,4)38-30/h9,19,21-25,32-34H,8,10-18H2,1-7H3/t19-,21+,22-,23+,24+,25+,28+,29-,30-/m0/s1 |
| InChI Key | CJCWTBBBFFKQTA-WTUMSYNFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H51BrO7 |
| Molecular Weight | 603.60 g/mol |
| Exact Mass | 602.28182 g/mol |
| Topological Polar Surface Area (TPSA) | 97.60 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 5.17 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| CHEMBL1806661 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | - | 0.7138 | 71.38% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6646 | 66.46% |
| OATP2B1 inhibitior | - | 0.5732 | 57.32% |
| OATP1B1 inhibitior | + | 0.8488 | 84.88% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6722 | 67.22% |
| P-glycoprotein inhibitior | + | 0.6708 | 67.08% |
| P-glycoprotein substrate | + | 0.5320 | 53.20% |
| CYP3A4 substrate | + | 0.6889 | 68.89% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.7514 | 75.14% |
| CYP3A4 inhibition | - | 0.8270 | 82.70% |
| CYP2C9 inhibition | - | 0.7885 | 78.85% |
| CYP2C19 inhibition | - | 0.8307 | 83.07% |
| CYP2D6 inhibition | - | 0.9099 | 90.99% |
| CYP1A2 inhibition | - | 0.8480 | 84.80% |
| CYP2C8 inhibition | + | 0.5638 | 56.38% |
| CYP inhibitory promiscuity | - | 0.6754 | 67.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8310 | 83.10% |
| Carcinogenicity (trinary) | Non-required | 0.5045 | 50.45% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9434 | 94.34% |
| Skin irritation | - | 0.7028 | 70.28% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6624 | 66.24% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5644 | 56.44% |
| skin sensitisation | - | 0.8426 | 84.26% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6775 | 67.75% |
| Acute Oral Toxicity (c) | III | 0.4846 | 48.46% |
| Estrogen receptor binding | + | 0.6862 | 68.62% |
| Androgen receptor binding | + | 0.6020 | 60.20% |
| Thyroid receptor binding | + | 0.5704 | 57.04% |
| Glucocorticoid receptor binding | + | 0.7077 | 70.77% |
| Aromatase binding | + | 0.6798 | 67.98% |
| PPAR gamma | - | 0.4857 | 48.57% |
| Honey bee toxicity | - | 0.8053 | 80.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9750 | 97.50% |
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 | 97.62% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.21% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.88% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.79% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.76% | 92.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.72% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.53% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.48% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.77% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.73% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.24% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.97% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.90% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.86% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.43% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.37% | 96.43% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.52% | 92.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.32% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.27% | 96.90% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.96% | 98.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.29% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53377236 |
| LOTUS | LTS0157293 |
| wikiData | Q104960876 |