[17-(3,5-Dihydroxy-5,6-dimethylheptan-2-yl)-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
| Internal ID | 6abed679-1c51-4b33-9d83-2bfc1680037a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [17-(3,5-dihydroxy-5,6-dimethylheptan-2-yl)-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O6/c1-17(2)29(7,34)16-25(33)18(3)22-8-9-23-21-14-26(36-19(4)31)30(35)15-20(32)10-13-28(30,6)24(21)11-12-27(22,23)5/h17-18,20-26,32-35H,8-16H2,1-7H3 |
| InChI Key | DSWIQYPNVUWDSX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O6 |
| Molecular Weight | 508.70 g/mol |
| Exact Mass | 508.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [17-(3,5-Dihydroxy-5,6-dimethylheptan-2-yl)-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1d8eb960-84d1-11ee-b408-1fab3f5f2ca3.jpg "2D Structure of [17-(3,5-Dihydroxy-5,6-dimethylheptan-2-yl)-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9686 | 96.86% |
| Caco-2 | - | 0.7153 | 71.53% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7543 | 75.43% |
| OATP2B1 inhibitior | - | 0.5743 | 57.43% |
| OATP1B1 inhibitior | + | 0.8458 | 84.58% |
| OATP1B3 inhibitior | + | 0.8309 | 83.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5242 | 52.42% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5558 | 55.58% |
| CYP3A4 substrate | + | 0.7533 | 75.33% |
| CYP2C9 substrate | - | 0.8254 | 82.54% |
| CYP2D6 substrate | - | 0.8496 | 84.96% |
| CYP3A4 inhibition | - | 0.8097 | 80.97% |
| CYP2C9 inhibition | - | 0.7600 | 76.00% |
| CYP2C19 inhibition | - | 0.7757 | 77.57% |
| CYP2D6 inhibition | - | 0.9686 | 96.86% |
| CYP1A2 inhibition | - | 0.8206 | 82.06% |
| CYP2C8 inhibition | + | 0.5748 | 57.48% |
| CYP inhibitory promiscuity | - | 0.9271 | 92.71% |
| UGT catelyzed | + | 0.7362 | 73.62% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7269 | 72.69% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9383 | 93.83% |
| Skin irritation | + | 0.6291 | 62.91% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6869 | 68.69% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6628 | 66.28% |
| skin sensitisation | - | 0.8388 | 83.88% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7594 | 75.94% |
| Acute Oral Toxicity (c) | I | 0.4905 | 49.05% |
| Estrogen receptor binding | + | 0.6976 | 69.76% |
| Androgen receptor binding | + | 0.7383 | 73.83% |
| Thyroid receptor binding | + | 0.5580 | 55.80% |
| Glucocorticoid receptor binding | + | 0.7229 | 72.29% |
| Aromatase binding | + | 0.7117 | 71.17% |
| PPAR gamma | + | 0.5218 | 52.18% |
| Honey bee toxicity | - | 0.6574 | 65.74% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9816 | 98.16% |
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 | 99.51% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.92% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.94% | 85.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.72% | 89.05% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.57% | 85.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.37% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.33% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.92% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.69% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.57% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.69% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.16% | 82.69% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.12% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.59% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.27% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.20% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.67% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.36% | 93.04% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.94% | 95.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.76% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.70% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.01% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.76% | 99.35% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.44% | 98.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.71% | 97.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.68% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.71% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.05% | 97.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.98% | 94.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.63% | 82.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.42% | 95.71% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.24% | 99.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.20% | 92.68% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.17% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.04% | 89.00% |
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 | 73744035 |
| LOTUS | LTS0119938 |
| wikiData | Q104988065 |