2-[[4,8a-Bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methyloxane-3,5-diol
| Internal ID | 6eee843e-8e96-4947-82be-1052c09aa2fd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 2-[[4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methyloxane-3,5-diol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CCC6(C5CC(CC6)(C)C)CO)C)OC)C)C)O)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CCC6(C5CC(CC6)(C)C)CO)C)OC)C)C)O)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)O)O |
| InChI | InChI=1S/C48H80O17/c1-23-31(53)38(65-41-35(57)33(55)37(28(20-50)62-41)64-40-34(56)32(54)27(19-49)61-40)36(58)42(60-23)63-30-10-11-44(4)29(45(30,5)21-51)9-12-47(7)39(44)26(59-8)17-24-25-18-43(2,3)13-15-48(25,22-52)16-14-46(24,47)6/h17,23,25-42,49-58H,9-16,18-22H2,1-8H3 |
| InChI Key | GBJUFVQXEQCZLP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H80O17 |
| Molecular Weight | 929.10 g/mol |
| Exact Mass | 928.53955108 g/mol |
| Topological Polar Surface Area (TPSA) | 267.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of 2-[[4,8a-Bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methyloxane-3,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/897cc3c0-8597-11ee-a6cc-5962c0a34b79.jpg "2D Structure of 2-[[4,8a-Bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methyloxane-3,5-diol")
| 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 | 97.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.43% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.13% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.58% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.44% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.98% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.57% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.06% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.17% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.98% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.15% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.71% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.54% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.14% | 86.92% |
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.
| Scrophularia kakudensis |
| PubChem | 163031634 |
| LOTUS | LTS0222536 |
| wikiData | Q105005895 |