[(8S,9S,10R,13S,14S,16R,17R)-17-[(2S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
| Internal ID | e13212d1-c698-4f89-8e33-0717366b7903 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [(8S,9S,10R,13S,14S,16R,17R)-17-[(2S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O5/c1-17(16-30)6-9-25(33)18(2)27-26(34-19(3)31)15-24-22-8-7-20-14-21(32)10-12-28(20,4)23(22)11-13-29(24,27)5/h14,17-18,22-24,26-27,30H,6-13,15-16H2,1-5H3/t17?,18-,22-,23+,24+,26-,27+,28+,29+/m1/s1 |
| InChI Key | ZIDPMOJLGOVEHH-LBYDUXNVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O5 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.29 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(8S,9S,10R,13S,14S,16R,17R)-17-[(2S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e28125b0-859a-11ee-866c-539dea2c0f8e.jpg "2D Structure of [(8S,9S,10R,13S,14S,16R,17R)-17-[(2S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.5778 | 57.78% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9003 | 90.03% |
| OATP2B1 inhibitior | - | 0.7221 | 72.21% |
| OATP1B1 inhibitior | + | 0.8802 | 88.02% |
| OATP1B3 inhibitior | + | 0.8278 | 82.78% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | + | 0.5306 | 53.06% |
| BSEP inhibitior | + | 0.9017 | 90.17% |
| P-glycoprotein inhibitior | + | 0.8110 | 81.10% |
| P-glycoprotein substrate | - | 0.5397 | 53.97% |
| CYP3A4 substrate | + | 0.7725 | 77.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9109 | 91.09% |
| CYP3A4 inhibition | - | 0.7472 | 74.72% |
| CYP2C9 inhibition | - | 0.8725 | 87.25% |
| CYP2C19 inhibition | - | 0.9231 | 92.31% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.8195 | 81.95% |
| CYP2C8 inhibition | - | 0.6344 | 63.44% |
| CYP inhibitory promiscuity | - | 0.8127 | 81.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6797 | 67.97% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9600 | 96.00% |
| Skin irritation | + | 0.6160 | 61.60% |
| Skin corrosion | - | 0.9689 | 96.89% |
| Ames mutagenesis | - | 0.8915 | 89.15% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7028 | 70.28% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9217 | 92.17% |
| Respiratory toxicity | + | 0.9667 | 96.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.9149 | 91.49% |
| Acute Oral Toxicity (c) | III | 0.7786 | 77.86% |
| Estrogen receptor binding | + | 0.8046 | 80.46% |
| Androgen receptor binding | + | 0.7850 | 78.50% |
| Thyroid receptor binding | + | 0.5722 | 57.22% |
| Glucocorticoid receptor binding | + | 0.8950 | 89.50% |
| Aromatase binding | + | 0.7359 | 73.59% |
| PPAR gamma | + | 0.6051 | 60.51% |
| Honey bee toxicity | - | 0.7516 | 75.16% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.98% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.44% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.87% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.04% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.74% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.81% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.30% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.30% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.19% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.73% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.00% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.21% | 94.08% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.15% | 93.18% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.25% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.77% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.59% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.44% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21673932 |
| LOTUS | LTS0149692 |
| wikiData | Q105376267 |