(17-Hydroxy-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl)methyl acetate
| Internal ID | 51719bd8-d34f-4cb6-bf65-ca1ba0a1914d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxasteroids and derivatives |
| IUPAC Name | (17-hydroxy-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O5/c1-16(26)28-15-25(27)11-10-24-13-18(25)12-17(24)6-7-19-22(4)14-29-21(2,3)30-20(22)8-9-23(19,24)5/h17-20,27H,6-15H2,1-5H3 |
| InChI Key | WTLPSBZUQMYRGQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O5 |
| Molecular Weight | 420.60 g/mol |
| Exact Mass | 420.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (17-Hydroxy-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2be1c3a0-83f7-11ee-8187-f14c4dfecea9.jpg "2D Structure of (17-Hydroxy-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.01,14.02,11.05,10]icosan-17-yl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9595 | 95.95% |
| Caco-2 | + | 0.5084 | 50.84% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7186 | 71.86% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.8551 | 85.51% |
| OATP1B3 inhibitior | + | 0.8783 | 87.83% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6797 | 67.97% |
| P-glycoprotein inhibitior | - | 0.7059 | 70.59% |
| P-glycoprotein substrate | + | 0.5137 | 51.37% |
| CYP3A4 substrate | + | 0.7164 | 71.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.9516 | 95.16% |
| CYP2C9 inhibition | - | 0.7832 | 78.32% |
| CYP2C19 inhibition | - | 0.8135 | 81.35% |
| CYP2D6 inhibition | - | 0.9534 | 95.34% |
| CYP1A2 inhibition | - | 0.9026 | 90.26% |
| CYP2C8 inhibition | + | 0.5869 | 58.69% |
| CYP inhibitory promiscuity | - | 0.9814 | 98.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6709 | 67.09% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9087 | 90.87% |
| Skin irritation | - | 0.7901 | 79.01% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6575 | 65.75% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7417 | 74.17% |
| skin sensitisation | - | 0.8896 | 88.96% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4831 | 48.31% |
| Acute Oral Toxicity (c) | III | 0.3841 | 38.41% |
| Estrogen receptor binding | + | 0.8799 | 87.99% |
| Androgen receptor binding | + | 0.6469 | 64.69% |
| Thyroid receptor binding | + | 0.6724 | 67.24% |
| Glucocorticoid receptor binding | + | 0.8610 | 86.10% |
| Aromatase binding | + | 0.8202 | 82.02% |
| PPAR gamma | + | 0.5261 | 52.61% |
| Honey bee toxicity | - | 0.7162 | 71.62% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5907 | 59.07% |
| Fish aquatic toxicity | + | 0.8485 | 84.85% |
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 | 98.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.61% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.64% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.82% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.69% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.91% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.03% | 96.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.46% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.16% | 94.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.12% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.03% | 92.62% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.19% | 95.00% |
| CHEMBL240 | Q12809 | HERG | 86.09% | 89.76% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.07% | 97.28% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.03% | 94.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.39% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.35% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.78% | 97.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.62% | 89.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.19% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.76% | 89.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.50% | 91.65% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.31% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814148 |
| LOTUS | LTS0043835 |
| wikiData | Q104200620 |