11-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,10-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | c7f2a37a-867e-4324-856b-f7c4e6e8d879 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 11-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,10-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC1(CC2C3=CCC4C(C3(C(CC2(CC1OC5C(C(C(C(O5)CO)O)O)O)C(=O)O)O)C)(CCC6C4(CC(C(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(O8)CO)O)O)C)C)C |
| SMILES (Isomeric) | CC1(CC2C3=CCC4C(C3(C(CC2(CC1OC5C(C(C(C(O5)CO)O)O)O)C(=O)O)O)C)(CCC6C4(CC(C(C6(C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(O8)CO)O)O)C)C)C |
| InChI | InChI=1S/C47H76O20/c1-42(2)12-20-19-8-9-26-44(5)13-21(62-38-34(57)31(54)24(18-50)63-38)37(67-40-36(59)33(56)30(53)23(17-49)65-40)43(3,4)25(44)10-11-45(26,6)46(19,7)27(51)14-47(20,41(60)61)15-28(42)66-39-35(58)32(55)29(52)22(16-48)64-39/h8,20-40,48-59H,9-18H2,1-7H3,(H,60,61) |
| InChI Key | MMKWKRKTCMIBRT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H76O20 |
| Molecular Weight | 961.10 g/mol |
| Exact Mass | 960.49299481 g/mol |
| Topological Polar Surface Area (TPSA) | 335.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of 11-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,10-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a99ecd20-864b-11ee-955f-c55cf5d9dba1.jpg "2D Structure of 11-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,10-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid")
| 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 | 96.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.84% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.25% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.84% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.58% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.17% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.20% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.77% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.90% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.29% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.05% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.55% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.23% | 97.25% |
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.
| Phlomidoschema parviflorum |
| PubChem | 163030404 |
| LOTUS | LTS0083348 |
| wikiData | Q105167857 |