10-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | c6964527-1543-40dc-95b1-5a5f7f009a1e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)O)C |
| SMILES (Isomeric) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)O)C |
| InChI | InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-33(31(48)29(46)24(20-44)53-35)55-34-32(49)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51) |
| InChI Key | LEQCLUFJRGKLOA-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C42H68O13 |
| Molecular Weight | 781.00 g/mol |
| Exact Mass | 780.46599222 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of 10-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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/b9f71460-84c8-11ee-826d-b5fc3262b49c.jpg "2D Structure of 10-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 | 96.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.85% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.03% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.96% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.66% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.26% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.42% | 97.36% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.34% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.05% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.64% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.37% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.18% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.69% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.27% | 95.50% |
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.
| Albizia inundata |
| Fatsia japonica |
| Hedera colchica |
| Hedera helix |
| Hedera taurica |
| Luffa acutangula |
| Passiflora quadrangularis |
| Pometia ridleyi |
| Swartzia langsdorffii |
| Swartzia schomburgkii |
| PubChem | 3832176 |
| LOTUS | LTS0224854 |
| wikiData | Q104170876 |