[4-Acetyloxy-5-(5-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl)-2-(2-hydroxypropan-2-yl)hexyl] acetate
| Internal ID | 6d18b172-6872-4059-b956-4d360847082e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| IUPAC Name | [4-acetyloxy-5-(5-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl)-2-(2-hydroxypropan-2-yl)hexyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H54O8/c1-19(29(41-22(4)37)15-23(31(5,6)38)18-39-20(2)35)26-9-10-27-25-16-30-34(42-30)17-24(40-21(3)36)11-14-33(34,8)28(25)12-13-32(26,27)7/h19,23-30,38H,9-18H2,1-8H3 |
| InChI Key | BVVXFOPMAHGKJH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H54O8 |
| Molecular Weight | 590.80 g/mol |
| Exact Mass | 590.38186868 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.62 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [4-Acetyloxy-5-(5-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl)-2-(2-hydroxypropan-2-yl)hexyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1e529740-86b6-11ee-9d42-755652f80cd2.jpg "2D Structure of [4-Acetyloxy-5-(5-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl)-2-(2-hydroxypropan-2-yl)hexyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9791 | 97.91% |
| Caco-2 | - | 0.8060 | 80.60% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8052 | 80.52% |
| OATP2B1 inhibitior | - | 0.5685 | 56.85% |
| OATP1B1 inhibitior | + | 0.8607 | 86.07% |
| OATP1B3 inhibitior | + | 0.9279 | 92.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7364 | 73.64% |
| BSEP inhibitior | + | 0.9027 | 90.27% |
| P-glycoprotein inhibitior | + | 0.7938 | 79.38% |
| P-glycoprotein substrate | + | 0.6277 | 62.77% |
| CYP3A4 substrate | + | 0.7611 | 76.11% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8508 | 85.08% |
| CYP3A4 inhibition | - | 0.8371 | 83.71% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.7894 | 78.94% |
| CYP2D6 inhibition | - | 0.9648 | 96.48% |
| CYP1A2 inhibition | - | 0.8164 | 81.64% |
| CYP2C8 inhibition | + | 0.6742 | 67.42% |
| CYP inhibitory promiscuity | - | 0.9543 | 95.43% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6993 | 69.93% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9246 | 92.46% |
| Skin irritation | - | 0.7144 | 71.44% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3916 | 39.16% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5385 | 53.85% |
| skin sensitisation | - | 0.8617 | 86.17% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6127 | 61.27% |
| Acute Oral Toxicity (c) | III | 0.4087 | 40.87% |
| Estrogen receptor binding | + | 0.7184 | 71.84% |
| Androgen receptor binding | + | 0.7459 | 74.59% |
| Thyroid receptor binding | - | 0.5746 | 57.46% |
| Glucocorticoid receptor binding | + | 0.7314 | 73.14% |
| Aromatase binding | + | 0.7067 | 70.67% |
| PPAR gamma | + | 0.6772 | 67.72% |
| Honey bee toxicity | - | 0.6540 | 65.40% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 | 99.92% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.04% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.51% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.17% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.42% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.88% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.55% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.03% | 89.05% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.30% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.22% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 89.98% | 96.01% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.59% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.27% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.05% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.74% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.07% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.72% | 92.62% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.39% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.11% | 91.49% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.87% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.79% | 92.98% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.69% | 82.69% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 85.42% | 99.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.40% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.86% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.62% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.12% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.90% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.28% | 91.07% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.14% | 95.36% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.10% | 97.31% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.90% | 95.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.28% | 96.38% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.05% | 95.38% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.04% | 95.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.74% | 94.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.62% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.30% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.22% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.08% | 89.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.02% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.67% | 95.50% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.49% | 96.25% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.27% | 98.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.26% | 95.89% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.01% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163034834 |
| LOTUS | LTS0200993 |
| wikiData | Q104946947 |