6-[[4-Formyl-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-8-oxo-1,2,3,4a,5,6,6a,7,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
| Internal ID | 39529e4f-ddc8-4885-8beb-3ba2782c8595 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-[[4-formyl-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-8-oxo-1,2,3,4a,5,6,6a,7,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2=C(C1)C3CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO |
| SMILES (Isomeric) | CC1(CCC2=C(C1)C3CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO |
| InChI | InChI=1S/C47H72O20/c1-43(18-50)11-8-20-21(14-43)22-6-7-27-44(2)12-10-28(45(3,19-51)26(44)9-13-46(27,4)47(22,5)15-23(20)52)64-42-37(66-41-34(58)32(56)30(54)25(17-49)63-41)35(59)36(38(67-42)39(60)61)65-40-33(57)31(55)29(53)24(16-48)62-40/h19,22,24-38,40-42,48-50,53-59H,6-18H2,1-5H3,(H,60,61) |
| InChI Key | HRWAJIFKUIATQL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H72O20 |
| Molecular Weight | 957.10 g/mol |
| Exact Mass | 956.46169468 g/mol |
| Topological Polar Surface Area (TPSA) | 329.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of 6-[[4-Formyl-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-8-oxo-1,2,3,4a,5,6,6a,7,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/83bfb200-86be-11ee-b856-0dde167b1c28.jpg "2D Structure of 6-[[4-Formyl-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-8-oxo-1,2,3,4a,5,6,6a,7,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-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 | 96.28% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.29% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.84% | 98.95% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 90.39% | 97.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.56% | 95.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.29% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.89% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.82% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.96% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.66% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 86.10% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.81% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.20% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.91% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.53% | 97.36% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.04% | 93.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.86% | 92.97% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.86% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.73% | 98.10% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.48% | 92.62% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.90% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.73% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.58% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.22% | 96.38% |
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.
| Gypsophila paniculata |
| PubChem | 75104525 |
| LOTUS | LTS0189635 |
| wikiData | Q105032865 |