[(3S,4R,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-propan-2-ylhept-5-en-2-yl]-3,4,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
| Internal ID | 782161ab-815b-40db-84c6-997baceb84a7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-propan-2-ylhept-5-en-2-yl]-3,4,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H68O17S/c1-19(2)21(11-14-53-36-34(32(47)26(44)17-54-36)56-37-33(52-6)31(46)25(43)18-55-37)8-7-20(3)22-15-24(42)35-38(22,4)13-10-28-39(5)12-9-23(41)30(45)29(39)27(16-40(28,35)48)57-58(49,50)51/h11,19-20,22-37,41-48H,7-10,12-18H2,1-6H3,(H,49,50,51)/b21-11+/t20-,22-,23+,24-,25-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+/m1/s1 |
| InChI Key | YCIMIGHESNXSAK-RZPQGSAYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H68O17S |
| Molecular Weight | 853.00 g/mol |
| Exact Mass | 852.41772187 g/mol |
| Topological Polar Surface Area (TPSA) | 280.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-propan-2-ylhept-5-en-2-yl]-3,4,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/bf1bb300-8512-11ee-b7c0-bd1cec130254.jpg "2D Structure of [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-propan-2-ylhept-5-en-2-yl]-3,4,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8069 | 80.69% |
| Caco-2 | - | 0.8798 | 87.98% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4756 | 47.56% |
| OATP2B1 inhibitior | - | 0.8729 | 87.29% |
| OATP1B1 inhibitior | + | 0.8370 | 83.70% |
| OATP1B3 inhibitior | + | 0.9250 | 92.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8786 | 87.86% |
| P-glycoprotein inhibitior | + | 0.7465 | 74.65% |
| P-glycoprotein substrate | + | 0.7380 | 73.80% |
| CYP3A4 substrate | + | 0.7471 | 74.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.8903 | 89.03% |
| CYP2C9 inhibition | - | 0.7486 | 74.86% |
| CYP2C19 inhibition | - | 0.7141 | 71.41% |
| CYP2D6 inhibition | - | 0.8698 | 86.98% |
| CYP1A2 inhibition | - | 0.7474 | 74.74% |
| CYP2C8 inhibition | + | 0.6264 | 62.64% |
| CYP inhibitory promiscuity | - | 0.8958 | 89.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.5800 | 58.00% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.9113 | 91.13% |
| Skin irritation | - | 0.7623 | 76.23% |
| Skin corrosion | - | 0.9102 | 91.02% |
| Ames mutagenesis | - | 0.6178 | 61.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8002 | 80.02% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5351 | 53.51% |
| skin sensitisation | - | 0.8413 | 84.13% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.9442 | 94.42% |
| Acute Oral Toxicity (c) | III | 0.5665 | 56.65% |
| Estrogen receptor binding | + | 0.8020 | 80.20% |
| Androgen receptor binding | + | 0.7058 | 70.58% |
| Thyroid receptor binding | - | 0.5061 | 50.61% |
| Glucocorticoid receptor binding | + | 0.6728 | 67.28% |
| Aromatase binding | + | 0.6028 | 60.28% |
| PPAR gamma | + | 0.7574 | 75.74% |
| Honey bee toxicity | - | 0.5798 | 57.98% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5345 | 53.45% |
| Fish aquatic toxicity | + | 0.9817 | 98.17% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.77% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 98.30% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 97.00% | 96.01% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.73% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.63% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.55% | 95.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.35% | 96.77% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 93.94% | 96.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.83% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.19% | 95.89% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 93.14% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.86% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.32% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.19% | 97.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.63% | 95.17% |
| CHEMBL240 | Q12809 | HERG | 89.57% | 89.76% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.56% | 92.98% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.48% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.76% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.67% | 97.28% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.49% | 95.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.35% | 92.86% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.14% | 99.18% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.08% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.02% | 91.19% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.96% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.82% | 92.94% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.79% | 94.33% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.92% | 92.78% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.90% | 98.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.76% | 92.88% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.48% | 95.34% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.25% | 89.05% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.23% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.15% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.61% | 98.59% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.29% | 96.38% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.18% | 93.18% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.58% | 95.83% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.23% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.17% | 96.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.64% | 91.24% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.37% | 91.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.23% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.68% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.67% | 98.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.46% | 82.69% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 80.17% | 92.86% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.08% | 94.66% |
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.
To see more specific details click the taxa you are interested in.
| Aster tataricus |
| PubChem | 162996146 |
| LOTUS | LTS0274322 |
| wikiData | Q105346286 |