2-[4,5-dihydroxy-2-[[12-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 7713c54f-613b-4253-b104-dd0588d0408b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 2-[4,5-dihydroxy-2-[[12-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C7(CCC(O7)C(C)(C)O)C)C)O)C)C |
| SMILES (Isomeric) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C7(CCC(O7)C(C)(C)O)C)C)O)C)C |
| InChI | InChI=1S/C42H72O14/c1-37(2)24-10-15-40(6)25(17-21(45)28-20(9-14-41(28,40)7)42(8)16-12-27(56-42)38(3,4)51)39(24,5)13-11-26(37)54-36-34(32(49)30(47)23(19-44)53-36)55-35-33(50)31(48)29(46)22(18-43)52-35/h20-36,43-51H,9-19H2,1-8H3 |
| InChI Key | VBWLFPXNVMBQCR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H72O14 |
| Molecular Weight | 801.00 g/mol |
| Exact Mass | 800.49220697 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of 2-[4,5-dihydroxy-2-[[12-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/fee1c000-82ea-11ee-9065-c91499d1303c.jpg "2D Structure of 2-[4,5-dihydroxy-2-[[12-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.19% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.51% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.82% | 96.21% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.30% | 96.61% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 93.99% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.71% | 95.58% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.25% | 97.79% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 93.13% | 92.98% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.37% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.81% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.49% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.64% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.17% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.97% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.91% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.66% | 96.43% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.20% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.43% | 92.94% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.21% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.26% | 94.00% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 83.90% | 91.83% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.55% | 96.77% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.53% | 97.36% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.63% | 98.10% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.85% | 92.62% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.82% | 95.36% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.73% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.49% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.36% | 89.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.22% | 97.47% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.90% | 99.43% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.58% | 92.86% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.35% | 97.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.08% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.05% | 96.90% |
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 | 72809493 |
| LOTUS | LTS0078240 |
| wikiData | Q105283528 |