[(3S,5S,6S,8S,10S,13R,14S,17R)-6-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
| Internal ID | 182fb670-cdbf-4b4a-a4a6-abe49a7a3aec |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids |
| IUPAC Name | [(3S,5S,6S,8S,10S,13R,14S,17R)-6-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-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/C27H42O6S/c1-16(2)12-18(28)13-17(3)21-6-7-22-20-15-25(29)24-14-19(33-34(30,31)32)8-10-27(24,5)23(20)9-11-26(21,22)4/h9,12,17,19-22,24-25,29H,6-8,10-11,13-15H2,1-5H3,(H,30,31,32)/t17-,19+,20+,21-,22+,24-,25+,26-,27-/m1/s1 |
| InChI Key | TWWRXGPUWVXLBB-ASEFAEEDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O6S |
| Molecular Weight | 494.70 g/mol |
| Exact Mass | 494.27021023 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.29 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,6S,8S,10S,13R,14S,17R)-6-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-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/2023/11/54320650-854f-11ee-b7fc-c7ca522c1e35.jpg "2D Structure of [(3S,5S,6S,8S,10S,13R,14S,17R)-6-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-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 | + | 0.9809 | 98.09% |
| Caco-2 | - | 0.7076 | 70.76% |
| Blood Brain Barrier | + | 0.7888 | 78.88% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5677 | 56.77% |
| OATP2B1 inhibitior | - | 0.7181 | 71.81% |
| OATP1B1 inhibitior | + | 0.8517 | 85.17% |
| OATP1B3 inhibitior | + | 0.9070 | 90.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9749 | 97.49% |
| P-glycoprotein inhibitior | + | 0.5858 | 58.58% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7057 | 70.57% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | - | 0.8522 | 85.22% |
| CYP2C9 inhibition | - | 0.7976 | 79.76% |
| CYP2C19 inhibition | - | 0.7631 | 76.31% |
| CYP2D6 inhibition | - | 0.8697 | 86.97% |
| CYP1A2 inhibition | - | 0.8126 | 81.26% |
| CYP2C8 inhibition | + | 0.5282 | 52.82% |
| CYP inhibitory promiscuity | - | 0.6497 | 64.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.6375 | 63.75% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9632 | 96.32% |
| Skin irritation | - | 0.7256 | 72.56% |
| Skin corrosion | - | 0.8214 | 82.14% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5362 | 53.62% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5200 | 52.00% |
| skin sensitisation | - | 0.7998 | 79.98% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8295 | 82.95% |
| Acute Oral Toxicity (c) | III | 0.5992 | 59.92% |
| Estrogen receptor binding | + | 0.8016 | 80.16% |
| Androgen receptor binding | + | 0.7743 | 77.43% |
| Thyroid receptor binding | + | 0.5255 | 52.55% |
| Glucocorticoid receptor binding | + | 0.8113 | 81.13% |
| Aromatase binding | + | 0.6571 | 65.71% |
| PPAR gamma | + | 0.5537 | 55.37% |
| Honey bee toxicity | - | 0.7431 | 74.31% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 | 98.73% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.23% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.79% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.33% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.21% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.38% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.62% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.48% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.26% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.03% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.85% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.30% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.71% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.79% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.34% | 85.31% |
| CHEMBL5028 | O14672 | ADAM10 | 83.13% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.11% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.36% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.28% | 94.33% |
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 | 15484461 |
| LOTUS | LTS0112456 |
| wikiData | Q105266171 |