methyl (1R,2R,4aR,6aS,6aS,6bR,8aS,10R,11R,12aR,14bR)-11-hydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
| Internal ID | 2cb5a79f-a3ca-4dba-a644-d608514280ed |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (1R,2R,4aR,6aS,6aS,6bR,8aS,10R,11R,12aR,14bR)-11-hydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1C)C)C(=O)OC |
| SMILES (Isomeric) | C[C@@H]1CC[C@]2(CC[C@@]3(C(=CC[C@@H]4[C@]3(CC[C@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)[C@H]2[C@@H]1C)C)C(=O)OC |
| InChI | InChI=1S/C40H56O6/c1-24-17-20-40(35(44)45-8)22-21-38(6)28(33(40)25(24)2)14-15-31-37(5)23-29(42)34(36(3,4)30(37)18-19-39(31,38)7)46-32(43)16-11-26-9-12-27(41)13-10-26/h9-14,16,24-25,29-31,33-34,41-42H,15,17-23H2,1-8H3/b16-11+/t24-,25-,29-,30-,31+,33-,34+,37+,38-,39-,40-/m1/s1 |
| InChI Key | LKFYXWBDIBBJEZ-CZMPQGPZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56O6 |
| Molecular Weight | 632.90 g/mol |
| Exact Mass | 632.40768950 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 9.00 |
| There are no found synonyms. |
![2D Structure of methyl (1R,2R,4aR,6aS,6aS,6bR,8aS,10R,11R,12aR,14bR)-11-hydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1b43a6b0-8625-11ee-bf60-7da0b6b32615.jpg "2D Structure of methyl (1R,2R,4aR,6aS,6aS,6bR,8aS,10R,11R,12aR,14bR)-11-hydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate")
| 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 | 99.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.43% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.42% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.84% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.31% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.49% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.57% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.76% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.20% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.95% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.22% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.08% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.13% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.14% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.88% | 93.99% |
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.
| Jacaranda caucana |
| PubChem | 163186821 |
| LOTUS | LTS0160605 |
| wikiData | Q105153044 |