[2-Acetyloxy-2,3-dimethyl-6-(3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptyl] acetate
| Internal ID | e13d2c65-e2c9-4f36-b582-44a4c7ec4fc5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [2-acetyloxy-2,3-dimethyl-6-(3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptyl] acetate |
| SMILES (Canonical) | CC(CCC(C)C(C)(COC(=O)C)OC(=O)C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C |
| SMILES (Isomeric) | CC(CCC(C)C(C)(COC(=O)C)OC(=O)C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C |
| InChI | InChI=1S/C32H54O7/c1-19(8-9-20(2)31(7,39-22(4)34)18-38-21(3)33)25-10-11-26-24-16-28(36)32(37)17-23(35)12-15-30(32,6)27(24)13-14-29(25,26)5/h19-20,23-28,35-37H,8-18H2,1-7H3 |
| InChI Key | AIWBUMJAKUTVMX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O7 |
| Molecular Weight | 550.80 g/mol |
| Exact Mass | 550.38695406 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.03 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [2-Acetyloxy-2,3-dimethyl-6-(3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8d5aa7e0-86b4-11ee-8e6a-4d894d2e049e.jpg "2D Structure of [2-Acetyloxy-2,3-dimethyl-6-(3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8941 | 89.41% |
| Caco-2 | - | 0.7796 | 77.96% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8347 | 83.47% |
| OATP2B1 inhibitior | - | 0.5542 | 55.42% |
| OATP1B1 inhibitior | + | 0.8422 | 84.22% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9292 | 92.92% |
| BSEP inhibitior | + | 0.8792 | 87.92% |
| P-glycoprotein inhibitior | + | 0.6337 | 63.37% |
| P-glycoprotein substrate | + | 0.6215 | 62.15% |
| CYP3A4 substrate | + | 0.7707 | 77.07% |
| CYP2C9 substrate | - | 0.8214 | 82.14% |
| CYP2D6 substrate | - | 0.8538 | 85.38% |
| CYP3A4 inhibition | - | 0.8775 | 87.75% |
| CYP2C9 inhibition | - | 0.8998 | 89.98% |
| CYP2C19 inhibition | - | 0.8884 | 88.84% |
| CYP2D6 inhibition | - | 0.9703 | 97.03% |
| CYP1A2 inhibition | - | 0.8534 | 85.34% |
| CYP2C8 inhibition | + | 0.5147 | 51.47% |
| CYP inhibitory promiscuity | - | 0.9728 | 97.28% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7343 | 73.43% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9279 | 92.79% |
| Skin irritation | + | 0.5111 | 51.11% |
| Skin corrosion | - | 0.9538 | 95.38% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4386 | 43.86% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6523 | 65.23% |
| skin sensitisation | - | 0.9394 | 93.94% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6710 | 67.10% |
| Acute Oral Toxicity (c) | III | 0.4935 | 49.35% |
| Estrogen receptor binding | + | 0.6518 | 65.18% |
| Androgen receptor binding | + | 0.8106 | 81.06% |
| Thyroid receptor binding | - | 0.5317 | 53.17% |
| Glucocorticoid receptor binding | + | 0.6983 | 69.83% |
| Aromatase binding | + | 0.6659 | 66.59% |
| PPAR gamma | + | 0.5725 | 57.25% |
| Honey bee toxicity | - | 0.5867 | 58.67% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9815 | 98.15% |
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 | 99.33% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.78% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.42% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.26% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.76% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.43% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.06% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.93% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.17% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.76% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.38% | 89.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.37% | 89.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.05% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.27% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.38% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.06% | 96.61% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 86.04% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.01% | 97.29% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.69% | 85.14% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.26% | 99.35% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.17% | 95.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.92% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.56% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.52% | 98.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.11% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.88% | 93.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.83% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.73% | 95.93% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.69% | 98.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.24% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.21% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.00% | 95.71% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.85% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.56% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 80.68% | 97.50% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.68% | 99.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.68% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.67% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.54% | 92.78% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.32% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837747 |
| LOTUS | LTS0181000 |
| wikiData | Q104913004 |