(3S,5S,6R,7S,8S,9S,10R,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7,15-tetrol
| Internal ID | d8634304-8bf0-4138-a24f-453ff366cd80 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (3S,5S,6R,7S,8S,9S,10R,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7,15-tetrol |
| SMILES (Canonical) | CC(C)C(CCC(C)C1CC(C2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C)O)OC5C(C(C(CO5)O)O)O |
| SMILES (Isomeric) | C[C@H](CC[C@@H](C(C)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)[C@H]2C[C@H]([C@@H]3[C@@]2(CC[C@H]4[C@@H]3[C@@H]([C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)O)C)O |
| InChI | InChI=1S/C32H56O9/c1-15(2)23(41-30-29(39)27(37)22(35)14-40-30)7-6-16(3)19-13-21(34)25-24-18(9-11-32(19,25)5)31(4)10-8-17(33)12-20(31)26(36)28(24)38/h15-30,33-39H,6-14H2,1-5H3/t16-,17+,18+,19-,20-,21-,22-,23+,24+,25+,26-,27+,28+,29-,30+,31-,32-/m1/s1 |
| InChI Key | SJEXEZITYKFXMQ-QQHSOPFWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H56O9 |
| Molecular Weight | 584.80 g/mol |
| Exact Mass | 584.39243336 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (3S,5S,6R,7S,8S,9S,10R,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7,15-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/f73fe220-8555-11ee-934b-612195bba7c7.jpg "2D Structure of (3S,5S,6R,7S,8S,9S,10R,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7,15-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.21% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.30% | 96.61% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.65% | 85.31% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.69% | 82.69% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.04% | 95.58% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.95% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.87% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.85% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.37% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.08% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.06% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.85% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.74% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.08% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.80% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.46% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.33% | 90.17% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 87.80% | 92.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.57% | 93.18% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.27% | 89.05% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.91% | 97.47% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.06% | 96.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.49% | 92.62% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.26% | 92.78% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.05% | 95.88% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.93% | 97.31% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.62% | 99.17% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.43% | 95.36% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.14% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.07% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.49% | 89.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.48% | 98.05% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.36% | 92.88% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.18% | 98.75% |
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.
| Arachis hypogaea |
| Glycine max |
| PubChem | 163001690 |
| LOTUS | LTS0095333 |
| wikiData | Q105298554 |