(4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
| Internal ID | eb5d07db-612e-4126-b3a3-c530cac9d8fc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C)O)C(=O)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5([C@@H](C[C@]43C)O)C(=O)O)(C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O |
| InChI | InChI=1S/C35H54O9/c1-30(2)13-14-35(29(41)42)20(15-30)19-7-8-23-31(3)11-10-25(44-28-27(40)26(39)21(37)17-43-28)32(4,18-36)22(31)9-12-33(23,5)34(19,6)16-24(35)38/h7-8,21-28,36-40H,9-18H2,1-6H3,(H,41,42)/t21-,22+,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35+/m0/s1 |
| InChI Key | TWPAVKVLSCYISF-VHBSANAKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H54O9 |
| Molecular Weight | 618.80 g/mol |
| Exact Mass | 618.37678330 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/663d3530-8550-11ee-af8c-5d40ddc4ff69.jpg "2D Structure of (4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.04% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.80% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.22% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.03% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.30% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.74% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.56% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 85.05% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.21% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.00% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.37% | 89.00% |
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.
| Caulophyllum thalictroides |
| PubChem | 44179719 |
| LOTUS | LTS0097187 |
| wikiData | Q105265973 |