[17-(1-Hydroxyethyl)-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icos-17-en-10-yl]methyl acetate
| Internal ID | 5cdcc2dd-40b2-43c8-8b9c-0f3b285a0042 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [17-(1-hydroxyethyl)-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icos-17-en-10-yl]methyl acetate |
| SMILES (Canonical) | CC(C1=CCC2C3(CCC4C(CCCC4(C3CC5C2(C1C(=O)O5)C)COC(=O)C)(C)C)C)O |
| SMILES (Isomeric) | CC(C1=CCC2C3(CCC4C(CCCC4(C3CC5C2(C1C(=O)O5)C)COC(=O)C)(C)C)C)O |
| InChI | InChI=1S/C28H42O5/c1-16(29)18-8-9-20-26(5)13-10-19-25(3,4)11-7-12-28(19,15-32-17(2)30)21(26)14-22-27(20,6)23(18)24(31)33-22/h8,16,19-23,29H,7,9-15H2,1-6H3 |
| InChI Key | HHQSVWALKRINSM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O5 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [17-(1-Hydroxyethyl)-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icos-17-en-10-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/95baca00-86ad-11ee-8662-cbdd406a9aa1.jpg "2D Structure of [17-(1-Hydroxyethyl)-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icos-17-en-10-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.5079 | 50.79% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8571 | 85.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8517 | 85.17% |
| OATP1B3 inhibitior | + | 0.8861 | 88.61% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7922 | 79.22% |
| P-glycoprotein inhibitior | - | 0.4376 | 43.76% |
| P-glycoprotein substrate | - | 0.5430 | 54.30% |
| CYP3A4 substrate | + | 0.7044 | 70.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8571 | 85.71% |
| CYP3A4 inhibition | - | 0.7031 | 70.31% |
| CYP2C9 inhibition | - | 0.6579 | 65.79% |
| CYP2C19 inhibition | - | 0.7862 | 78.62% |
| CYP2D6 inhibition | - | 0.8812 | 88.12% |
| CYP1A2 inhibition | - | 0.7294 | 72.94% |
| CYP2C8 inhibition | + | 0.5341 | 53.41% |
| CYP inhibitory promiscuity | - | 0.7326 | 73.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6304 | 63.04% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9233 | 92.33% |
| Skin irritation | - | 0.5854 | 58.54% |
| Skin corrosion | - | 0.9530 | 95.30% |
| Ames mutagenesis | - | 0.7001 | 70.01% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6499 | 64.99% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5638 | 56.38% |
| skin sensitisation | - | 0.8029 | 80.29% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7277 | 72.77% |
| Acute Oral Toxicity (c) | III | 0.7699 | 76.99% |
| Estrogen receptor binding | + | 0.9044 | 90.44% |
| Androgen receptor binding | + | 0.6444 | 64.44% |
| Thyroid receptor binding | + | 0.6460 | 64.60% |
| Glucocorticoid receptor binding | + | 0.8205 | 82.05% |
| Aromatase binding | + | 0.7598 | 75.98% |
| PPAR gamma | + | 0.6463 | 64.63% |
| Honey bee toxicity | - | 0.7713 | 77.13% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 | 99.82% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.96% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.86% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.81% | 98.95% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 90.63% | 91.65% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.35% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.98% | 94.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 89.60% | 95.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.13% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.70% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.19% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.96% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.99% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.52% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.29% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.34% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.29% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.97% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.17% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.12% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.54% | 85.14% |
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 | 74035160 |
| LOTUS | LTS0140451 |
| wikiData | Q105028502 |