(2S,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
| Internal ID | bdacb660-f64a-424e-b0dc-bbee976014ba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC(=O)C=CC4=CC(=C(C=C4)O)O)C)CC=C5C3(CCC6C5CC(CC6)(C)C(=O)O)C)C)C |
| SMILES (Isomeric) | C[C@@]1(CC[C@@H]2CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)C)[C@@H]2C1)C)C(=O)O |
| InChI | InChI=1S/C38H52O6/c1-34(2)29-15-20-38(6)30(11-9-26-25-22-35(3,33(42)43)17-13-24(25)14-19-37(26,38)5)36(29,4)18-16-31(34)44-32(41)12-8-23-7-10-27(39)28(40)21-23/h7-10,12,21,24-25,29-31,39-40H,11,13-20,22H2,1-6H3,(H,42,43)/b12-8+/t24-,25-,29+,30-,31-,35+,36+,37-,38-/m1/s1 |
| InChI Key | YXGXPJKLXCGTGN-FDOQKXFTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H52O6 |
| Molecular Weight | 604.80 g/mol |
| Exact Mass | 604.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 9.00 |
| There are no found synonyms. |
![2D Structure of (2S,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c1eb1ff0-86fb-11ee-acba-77167a14f218.jpg "2D Structure of (2S,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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 | 99.10% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.28% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.85% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.43% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.42% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.41% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.38% | 90.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.24% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 85.88% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.04% | 92.94% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.04% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.10% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.76% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.92% | 85.30% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.17% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.10% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.93% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.46% | 94.08% |
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.
| Saussurea muliensis |
| PubChem | 44577082 |
| LOTUS | LTS0092324 |
| wikiData | Q105367633 |