17-(1-Hydroxyethyl)-10-(hydroxymethyl)-2,6,6,20-tetramethyl-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icos-17-en-15-one
| Internal ID | 672a3fee-e1ac-4507-9963-fe9ef7e560cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | 17-(1-hydroxyethyl)-10-(hydroxymethyl)-2,6,6,20-tetramethyl-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icos-17-en-15-one |
| SMILES (Canonical) | CC(C1=CCC2C3(CCC4C(CCCC4(C3CC5C2(C1C(=O)O5)C)CO)(C)C)C)O |
| SMILES (Isomeric) | CC(C1=CCC2C3(CCC4C(CCCC4(C3CC5C2(C1C(=O)O5)C)CO)(C)C)C)O |
| InChI | InChI=1S/C26H40O4/c1-15(28)16-7-8-18-24(4)12-9-17-23(2,3)10-6-11-26(17,14-27)19(24)13-20-25(18,5)21(16)22(29)30-20/h7,15,17-21,27-28H,6,8-14H2,1-5H3 |
| InChI Key | TZUPPPJRAVAHTM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O4 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 17-(1-Hydroxyethyl)-10-(hydroxymethyl)-2,6,6,20-tetramethyl-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icos-17-en-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/c15cc440-85bd-11ee-ba53-095298ff0c93.jpg "2D Structure of 17-(1-Hydroxyethyl)-10-(hydroxymethyl)-2,6,6,20-tetramethyl-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icos-17-en-15-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | + | 0.6083 | 60.83% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8123 | 81.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8702 | 87.02% |
| OATP1B3 inhibitior | + | 0.8952 | 89.52% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7435 | 74.35% |
| P-glycoprotein inhibitior | - | 0.6657 | 66.57% |
| P-glycoprotein substrate | - | 0.6368 | 63.68% |
| CYP3A4 substrate | + | 0.6803 | 68.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8480 | 84.80% |
| CYP3A4 inhibition | - | 0.6101 | 61.01% |
| CYP2C9 inhibition | - | 0.8273 | 82.73% |
| CYP2C19 inhibition | - | 0.8651 | 86.51% |
| CYP2D6 inhibition | - | 0.9058 | 90.58% |
| CYP1A2 inhibition | - | 0.8542 | 85.42% |
| CYP2C8 inhibition | - | 0.5835 | 58.35% |
| CYP inhibitory promiscuity | - | 0.7319 | 73.19% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6086 | 60.86% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9454 | 94.54% |
| Skin irritation | - | 0.6175 | 61.75% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.7264 | 72.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7143 | 71.43% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6138 | 61.38% |
| skin sensitisation | - | 0.8058 | 80.58% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6993 | 69.93% |
| Acute Oral Toxicity (c) | III | 0.7214 | 72.14% |
| Estrogen receptor binding | + | 0.8881 | 88.81% |
| Androgen receptor binding | + | 0.6547 | 65.47% |
| Thyroid receptor binding | + | 0.6716 | 67.16% |
| Glucocorticoid receptor binding | + | 0.8107 | 81.07% |
| Aromatase binding | + | 0.6814 | 68.14% |
| PPAR gamma | + | 0.5842 | 58.42% |
| Honey bee toxicity | - | 0.8172 | 81.72% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9854 | 98.54% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.72% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.10% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.88% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.58% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.38% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.90% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.04% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.51% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.69% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.46% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.22% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.88% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.80% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.88% | 93.04% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.61% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.44% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.21% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.33% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.79% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.20% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74035159 |
| LOTUS | LTS0007763 |
| wikiData | Q105268428 |