Trichobisabolin C
| Internal ID | fa2e5642-6546-41dd-9fe3-9fd2d402daaa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[(4R)-4-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]pentylidene]propane-1,3-diol |
| SMILES (Canonical) | CC(CCC=C(CO)CO)C1CCC(C=C1)(C)O |
| SMILES (Isomeric) | C[C@H](CCC=C(CO)CO)[C@@H]1CC[C@@](C=C1)(C)O |
| InChI | InChI=1S/C15H26O3/c1-12(4-3-5-13(10-16)11-17)14-6-8-15(2,18)9-7-14/h5-6,8,12,14,16-18H,3-4,7,9-11H2,1-2H3/t12-,14+,15+/m1/s1 |
| InChI Key | LPTHZECLXVTTRV-SNPRPXQTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9600 | 96.00% |
| Caco-2 | + | 0.7986 | 79.86% |
| Blood Brain Barrier | + | 0.6291 | 62.91% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5742 | 57.42% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8847 | 88.47% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6210 | 62.10% |
| BSEP inhibitior | - | 0.8523 | 85.23% |
| P-glycoprotein inhibitior | - | 0.9542 | 95.42% |
| P-glycoprotein substrate | - | 0.8199 | 81.99% |
| CYP3A4 substrate | + | 0.5372 | 53.72% |
| CYP2C9 substrate | - | 0.7922 | 79.22% |
| CYP2D6 substrate | - | 0.7954 | 79.54% |
| CYP3A4 inhibition | - | 0.8472 | 84.72% |
| CYP2C9 inhibition | - | 0.7653 | 76.53% |
| CYP2C19 inhibition | - | 0.8168 | 81.68% |
| CYP2D6 inhibition | - | 0.8819 | 88.19% |
| CYP1A2 inhibition | - | 0.8595 | 85.95% |
| CYP2C8 inhibition | - | 0.9348 | 93.48% |
| CYP inhibitory promiscuity | - | 0.9099 | 90.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.6222 | 62.22% |
| Eye corrosion | - | 0.9751 | 97.51% |
| Eye irritation | - | 0.7859 | 78.59% |
| Skin irritation | - | 0.7684 | 76.84% |
| Skin corrosion | - | 0.9764 | 97.64% |
| Ames mutagenesis | - | 0.8270 | 82.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4698 | 46.98% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5255 | 52.55% |
| skin sensitisation | - | 0.6421 | 64.21% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6494 | 64.94% |
| Acute Oral Toxicity (c) | III | 0.7780 | 77.80% |
| Estrogen receptor binding | - | 0.5927 | 59.27% |
| Androgen receptor binding | - | 0.8198 | 81.98% |
| Thyroid receptor binding | + | 0.7610 | 76.10% |
| Glucocorticoid receptor binding | + | 0.6051 | 60.51% |
| Aromatase binding | - | 0.5810 | 58.10% |
| PPAR gamma | + | 0.5609 | 56.09% |
| Honey bee toxicity | - | 0.9264 | 92.64% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.7919 | 79.19% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.82% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.65% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.85% | 96.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 93.44% | 95.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.11% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.94% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.45% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.43% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.43% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.35% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.30% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.17% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.12% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.76% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.73% | 96.47% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.38% | 82.69% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.25% | 90.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.07% | 95.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.82% | 98.05% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.53% | 95.88% |
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 | 146683367 |
| LOTUS | LTS0138305 |
| wikiData | Q105155348 |