[17-[5-[2-[3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-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 | 9d70309c-0dc5-4a9e-97e5-39bf4b85c3ba |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [17-[5-[2-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-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) | CC(C)C(CCC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4O)O)C)OS(=O)(=O)O)O)C)O)CCOC5C(C(C(CO5)O)O)OC6C(C(C(CO6)O)O)OC |
| SMILES (Isomeric) | CC(C)C(CCC(C)C1CC(C2C1(CCC3C2(CC(C4C3(CCC(C4O)O)C)OS(=O)(=O)O)O)C)O)CCOC5C(C(C(CO5)O)O)OC6C(C(C(CO6)O)O)OC |
| InChI | InChI=1S/C40H70O17S/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/h19-37,41-48H,7-18H2,1-6H3,(H,49,50,51) |
| InChI Key | PKGPPUFPTMQBKM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H70O17S |
| Molecular Weight | 855.00 g/mol |
| Exact Mass | 854.43337193 g/mol |
| Topological Polar Surface Area (TPSA) | 280.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.51 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of [17-[5-[2-[3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-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/cd588530-8683-11ee-8fb1-0b9b3e0b30f1.jpg "2D Structure of [17-[5-[2-[3-(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy-4,5-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-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 | + | 0.6912 | 69.12% |
| Caco-2 | - | 0.8799 | 87.99% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4526 | 45.26% |
| OATP2B1 inhibitior | - | 0.8704 | 87.04% |
| OATP1B1 inhibitior | + | 0.8536 | 85.36% |
| OATP1B3 inhibitior | + | 0.9142 | 91.42% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6645 | 66.45% |
| P-glycoprotein inhibitior | + | 0.7489 | 74.89% |
| P-glycoprotein substrate | + | 0.7465 | 74.65% |
| CYP3A4 substrate | + | 0.7523 | 75.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8574 | 85.74% |
| CYP3A4 inhibition | - | 0.9142 | 91.42% |
| CYP2C9 inhibition | - | 0.7902 | 79.02% |
| CYP2C19 inhibition | - | 0.7374 | 73.74% |
| CYP2D6 inhibition | - | 0.8866 | 88.66% |
| CYP1A2 inhibition | - | 0.7636 | 76.36% |
| CYP2C8 inhibition | + | 0.5727 | 57.27% |
| CYP inhibitory promiscuity | - | 0.9473 | 94.73% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.5996 | 59.96% |
| Eye corrosion | - | 0.9720 | 97.20% |
| Eye irritation | - | 0.9103 | 91.03% |
| Skin irritation | - | 0.7757 | 77.57% |
| Skin corrosion | - | 0.9018 | 90.18% |
| Ames mutagenesis | - | 0.6878 | 68.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7575 | 75.75% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5476 | 54.76% |
| skin sensitisation | - | 0.8501 | 85.01% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.9295 | 92.95% |
| Acute Oral Toxicity (c) | III | 0.5738 | 57.38% |
| Estrogen receptor binding | + | 0.7642 | 76.42% |
| Androgen receptor binding | + | 0.7124 | 71.24% |
| Thyroid receptor binding | - | 0.5499 | 54.99% |
| Glucocorticoid receptor binding | + | 0.6515 | 65.15% |
| Aromatase binding | + | 0.6064 | 60.64% |
| PPAR gamma | + | 0.7285 | 72.85% |
| Honey bee toxicity | - | 0.6138 | 61.38% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9518 | 95.18% |
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 | 98.95% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 96.20% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.83% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.47% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.30% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.22% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.19% | 95.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.87% | 96.77% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.01% | 92.98% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.86% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.77% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.46% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.21% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.96% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.91% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 88.89% | 89.76% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.72% | 97.28% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 88.66% | 96.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.60% | 83.82% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.36% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.94% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.67% | 96.38% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.62% | 92.78% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.06% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.40% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.24% | 93.18% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.10% | 95.69% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.22% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.04% | 96.90% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.89% | 91.07% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.78% | 95.83% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.17% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.50% | 92.94% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.24% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.87% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.61% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.50% | 93.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.07% | 96.43% |
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 | 73836452 |
| LOTUS | LTS0128181 |
| wikiData | Q105210411 |