2-[2-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 87426ccc-b8ef-4c40-930e-be8c2da98431 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-[2-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(=CCCC(C)(C1CCC2(C1(C(CC3C2CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)C |
| SMILES (Isomeric) | CC(=CCCC(C)(C1CCC2(C1(C(CC3C2CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)C |
| InChI | InChI=1S/C48H82O19/c1-21(2)10-9-14-47(7,67-42-38(61)35(58)32(55)26(19-50)63-42)29-13-15-46(6)22-11-12-28-44(3,4)40(24(52)17-45(28,5)23(22)16-30(53)48(29,46)8)66-43-39(36(59)33(56)27(20-51)64-43)65-41-37(60)34(57)31(54)25(18-49)62-41/h10,22-43,49-61H,9,11-20H2,1-8H3 |
| InChI Key | CYPYEPJSRSWKLA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H82O19 |
| Molecular Weight | 963.20 g/mol |
| Exact Mass | 962.54503038 g/mol |
| Topological Polar Surface Area (TPSA) | 318.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of 2-[2-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9f2380a0-85f2-11ee-bd2e-5189daeafc22.jpg "2D Structure of 2-[2-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.68% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.16% | 97.25% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 95.36% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.87% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.69% | 96.21% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.42% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.79% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.41% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.33% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.11% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.06% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.48% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.45% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.42% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.55% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.16% | 95.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.07% | 91.03% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 87.89% | 97.86% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.67% | 97.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.89% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.06% | 95.71% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.74% | 95.58% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.58% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.57% | 94.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.98% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.58% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.28% | 97.79% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.07% | 96.90% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.66% | 92.94% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.53% | 95.38% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.51% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.31% | 94.33% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.71% | 97.53% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.64% | 98.99% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.57% | 89.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.52% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.33% | 97.50% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.89% | 97.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.44% | 96.77% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.44% | 92.86% |
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.
| Gynostemma pentaphyllum |
| PubChem | 163000201 |
| LOTUS | LTS0075752 |
| wikiData | Q104972487 |