[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] acetate
| Internal ID | 1e19c2ef-53bc-45c8-835b-31e620f5e4bb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | [(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H36O7/c1-13(24)21(27)9-10-23(29)20(21,4)18(30-14(2)25)12-17-19(3)7-6-16(26)11-15(19)5-8-22(17,23)28/h5,13,16-18,24,26-29H,6-12H2,1-4H3/t13-,16-,17+,18+,19-,20+,21+,22-,23+/m0/s1 |
| InChI Key | OWEULLLQUQJHMM-WXIGEINASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H36O7 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| CHEMBL479519 |
![2D Structure of [(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/12-o-acetylsarcostin.jpg "2D Structure of [(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9761 | 97.61% |
| Caco-2 | - | 0.5789 | 57.89% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7765 | 77.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8889 | 88.89% |
| OATP1B3 inhibitior | - | 0.2330 | 23.30% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | - | 0.4530 | 45.30% |
| P-glycoprotein inhibitior | - | 0.7955 | 79.55% |
| P-glycoprotein substrate | - | 0.5194 | 51.94% |
| CYP3A4 substrate | + | 0.6890 | 68.90% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.8650 | 86.50% |
| CYP3A4 inhibition | - | 0.9100 | 91.00% |
| CYP2C9 inhibition | - | 0.8307 | 83.07% |
| CYP2C19 inhibition | - | 0.8075 | 80.75% |
| CYP2D6 inhibition | - | 0.9482 | 94.82% |
| CYP1A2 inhibition | - | 0.7676 | 76.76% |
| CYP2C8 inhibition | - | 0.5827 | 58.27% |
| CYP inhibitory promiscuity | - | 0.9487 | 94.87% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6070 | 60.70% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9516 | 95.16% |
| Skin irritation | + | 0.6715 | 67.15% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5221 | 52.21% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | - | 0.8315 | 83.15% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7482 | 74.82% |
| Acute Oral Toxicity (c) | IV | 0.4160 | 41.60% |
| Estrogen receptor binding | + | 0.8062 | 80.62% |
| Androgen receptor binding | + | 0.7079 | 70.79% |
| Thyroid receptor binding | + | 0.5857 | 58.57% |
| Glucocorticoid receptor binding | + | 0.7911 | 79.11% |
| Aromatase binding | + | 0.7664 | 76.64% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.6568 | 65.68% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 | 98.55% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.67% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.60% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.13% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.04% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.78% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.13% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.95% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.17% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.49% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.70% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.68% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.29% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.64% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.48% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.21% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.97% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.69% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.33% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.05% | 97.50% |
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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| PubChem | 44575619 |
| LOTUS | LTS0018779 |
| wikiData | Q105201960 |