[(3S,7R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
| Internal ID | f257eb82-013f-4c0c-80f6-d360c749f425 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | [(3S,7R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O4/c1-18(2)7-6-8-19(3)23-9-10-24-27-25(12-13-28(23,24)5)29(17-30)14-11-22(32)15-21(29)16-26(27)33-20(4)31/h6,8,16,18-19,22-27,30,32H,7,9-15,17H2,1-5H3/b8-6+/t19-,22+,23-,24+,25+,26+,27+,28-,29-/m1/s1 |
| InChI Key | VJLSFWRKSZRNRZ-JABAXEMGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H46O4 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(3S,7R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b4912550-860e-11ee-89e0-55fa0b743a21.jpg "2D Structure of [(3S,7R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.6171 | 61.71% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8834 | 88.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7429 | 74.29% |
| OATP1B3 inhibitior | - | 0.2329 | 23.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5161 | 51.61% |
| BSEP inhibitior | + | 0.8143 | 81.43% |
| P-glycoprotein inhibitior | + | 0.6555 | 65.55% |
| P-glycoprotein substrate | + | 0.5280 | 52.80% |
| CYP3A4 substrate | + | 0.7382 | 73.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8660 | 86.60% |
| CYP3A4 inhibition | - | 0.8419 | 84.19% |
| CYP2C9 inhibition | - | 0.8339 | 83.39% |
| CYP2C19 inhibition | - | 0.9439 | 94.39% |
| CYP2D6 inhibition | - | 0.9351 | 93.51% |
| CYP1A2 inhibition | - | 0.8982 | 89.82% |
| CYP2C8 inhibition | + | 0.5813 | 58.13% |
| CYP inhibitory promiscuity | - | 0.7650 | 76.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6912 | 69.12% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9633 | 96.33% |
| Skin irritation | + | 0.5647 | 56.47% |
| Skin corrosion | - | 0.9683 | 96.83% |
| Ames mutagenesis | - | 0.6027 | 60.27% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8060 | 80.60% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5533 | 55.33% |
| skin sensitisation | - | 0.8523 | 85.23% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7389 | 73.89% |
| Acute Oral Toxicity (c) | III | 0.7626 | 76.26% |
| Estrogen receptor binding | + | 0.8362 | 83.62% |
| Androgen receptor binding | + | 0.6956 | 69.56% |
| Thyroid receptor binding | - | 0.5283 | 52.83% |
| Glucocorticoid receptor binding | + | 0.7970 | 79.70% |
| Aromatase binding | + | 0.5459 | 54.59% |
| PPAR gamma | + | 0.6343 | 63.43% |
| Honey bee toxicity | - | 0.6768 | 67.68% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 98.59% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.62% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.44% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.68% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.05% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.84% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.96% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.60% | 97.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.48% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.45% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.42% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.19% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.69% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.43% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.09% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.82% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 80.69% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.14% | 95.56% |
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 | 16751488 |
| LOTUS | LTS0053964 |
| wikiData | Q105287339 |