[5-(12,15-Dihydroxy-10,13-dimethyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-(2-hydroxypropan-2-yl)hex-3-enyl] acetate
| Internal ID | e66d7d68-60c4-4979-a651-e38785478cbe |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [5-(12,15-dihydroxy-10,13-dimethyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-(2-hydroxypropan-2-yl)hex-3-enyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O6/c1-17(7-8-20(28(3,4)35)16-36-18(2)31)23-14-25(33)27-22-10-9-19-13-21(32)11-12-29(19,5)24(22)15-26(34)30(23,27)6/h7-10,13,17,20,23-26,33-35H,11-12,14-16H2,1-6H3 |
| InChI Key | ZQWAPIPOQSYCJS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O6 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 4.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [5-(12,15-Dihydroxy-10,13-dimethyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-(2-hydroxypropan-2-yl)hex-3-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d3565a60-8588-11ee-a52a-7b247e93c9c8.jpg "2D Structure of [5-(12,15-Dihydroxy-10,13-dimethyl-3-oxo-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-(2-hydroxypropan-2-yl)hex-3-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | - | 0.6939 | 69.39% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.9120 | 91.20% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8273 | 82.73% |
| OATP1B3 inhibitior | + | 0.8481 | 84.81% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6057 | 60.57% |
| BSEP inhibitior | + | 0.9504 | 95.04% |
| P-glycoprotein inhibitior | + | 0.6371 | 63.71% |
| P-glycoprotein substrate | + | 0.6036 | 60.36% |
| CYP3A4 substrate | + | 0.7020 | 70.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9170 | 91.70% |
| CYP3A4 inhibition | - | 0.8786 | 87.86% |
| CYP2C9 inhibition | - | 0.8143 | 81.43% |
| CYP2C19 inhibition | - | 0.9401 | 94.01% |
| CYP2D6 inhibition | - | 0.9574 | 95.74% |
| CYP1A2 inhibition | - | 0.8758 | 87.58% |
| CYP2C8 inhibition | + | 0.5299 | 52.99% |
| CYP inhibitory promiscuity | - | 0.8662 | 86.62% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6500 | 65.00% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9453 | 94.53% |
| Skin irritation | + | 0.6286 | 62.86% |
| Skin corrosion | - | 0.9614 | 96.14% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4571 | 45.71% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5201 | 52.01% |
| skin sensitisation | - | 0.8790 | 87.90% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8990 | 89.90% |
| Acute Oral Toxicity (c) | III | 0.3778 | 37.78% |
| Estrogen receptor binding | + | 0.7126 | 71.26% |
| Androgen receptor binding | + | 0.7504 | 75.04% |
| Thyroid receptor binding | + | 0.5659 | 56.59% |
| Glucocorticoid receptor binding | + | 0.8112 | 81.12% |
| Aromatase binding | + | 0.6509 | 65.09% |
| PPAR gamma | + | 0.6246 | 62.46% |
| Honey bee toxicity | - | 0.6972 | 69.72% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.26% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.52% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.67% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.97% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.83% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.88% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.89% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.98% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.72% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.02% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.39% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.82% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.99% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 84.71% | 97.50% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.49% | 95.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.37% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.36% | 94.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.58% | 94.75% |
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 | 162815332 |
| LOTUS | LTS0148529 |
| wikiData | Q104202702 |