[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
| Internal ID | c09d81a9-0b12-4c32-aa75-97908dbe9ea4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Sulfated steroids |
| IUPAC Name | [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O6S/c1-12(22)15-4-5-16-14-11-19(23)18-10-13(27-28(24,25)26)6-8-21(18,3)17(14)7-9-20(15,16)2/h7,13-16,18-19,23H,4-6,8-11H2,1-3H3,(H,24,25,26)/t13-,14-,15+,16-,18+,19-,20+,21+/m0/s1 |
| InChI Key | VIMVNHIAMPYCJK-VYXAABIESA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H32O6S |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.19195991 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/4abb19c0-8720-11ee-b0c6-7747dfc2d01b.jpg "2D Structure of [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9800 | 98.00% |
| Caco-2 | - | 0.6886 | 68.86% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5416 | 54.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8503 | 85.03% |
| OATP1B3 inhibitior | + | 0.9060 | 90.60% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6771 | 67.71% |
| BSEP inhibitior | + | 0.9538 | 95.38% |
| P-glycoprotein inhibitior | - | 0.5945 | 59.45% |
| P-glycoprotein substrate | - | 0.7088 | 70.88% |
| CYP3A4 substrate | + | 0.7139 | 71.39% |
| CYP2C9 substrate | - | 0.8273 | 82.73% |
| CYP2D6 substrate | - | 0.7900 | 79.00% |
| CYP3A4 inhibition | - | 0.8904 | 89.04% |
| CYP2C9 inhibition | - | 0.8122 | 81.22% |
| CYP2C19 inhibition | - | 0.7807 | 78.07% |
| CYP2D6 inhibition | - | 0.8751 | 87.51% |
| CYP1A2 inhibition | - | 0.8054 | 80.54% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8085 | 80.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.6015 | 60.15% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.9608 | 96.08% |
| Skin irritation | - | 0.7147 | 71.47% |
| Skin corrosion | - | 0.8405 | 84.05% |
| Ames mutagenesis | - | 0.6937 | 69.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6784 | 67.84% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5904 | 59.04% |
| skin sensitisation | - | 0.8041 | 80.41% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7670 | 76.70% |
| Acute Oral Toxicity (c) | III | 0.5838 | 58.38% |
| Estrogen receptor binding | + | 0.8725 | 87.25% |
| Androgen receptor binding | + | 0.6815 | 68.15% |
| Thyroid receptor binding | + | 0.5614 | 56.14% |
| Glucocorticoid receptor binding | + | 0.8771 | 87.71% |
| Aromatase binding | + | 0.5486 | 54.86% |
| PPAR gamma | - | 0.5720 | 57.20% |
| Honey bee toxicity | - | 0.7715 | 77.15% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.52% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.04% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.99% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.78% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.12% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.87% | 97.25% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.58% | 94.97% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.85% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.80% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.28% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.21% | 85.30% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.52% | 96.38% |
| CHEMBL5028 | O14672 | ADAM10 | 81.72% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.64% | 95.89% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.30% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.61% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.01% | 100.00% |
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 | 12096080 |
| LOTUS | LTS0174475 |
| wikiData | Q105286898 |