(1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14bR)-10-hydroxy-6a-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,4a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
| Internal ID | 185cad82-499e-471f-8568-405f56d58155 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14bR)-10-hydroxy-6a-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,4a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H54O6/c1-24-27(34(43)44)15-18-36(4)21-22-39(23-45-32(42)14-9-25-7-10-26(40)11-8-25)28(33(24)36)12-13-30-37(5)19-17-31(41)35(2,3)29(37)16-20-38(30,39)6/h7-12,14,24,27,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9-/t24-,27+,29-,30+,31-,33-,36+,37-,38+,39-/m0/s1 |
| InChI Key | YTKHATNFOMQGFZ-UROILMBGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H54O6 |
| Molecular Weight | 618.80 g/mol |
| Exact Mass | 618.39203944 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 8.50 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14bR)-10-hydroxy-6a-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,4a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/764c0c60-8612-11ee-a20c-999b5e22ca25.jpg "2D Structure of (1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14bR)-10-hydroxy-6a-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,4a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.16% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.02% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.99% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.71% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.97% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.57% | 95.56% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 89.51% | 97.64% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.58% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.35% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.18% | 94.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.21% | 89.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.68% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.32% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.03% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.39% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.59% | 93.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.51% | 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.
| Plumeria obtusa |
| PubChem | 163186044 |
| LOTUS | LTS0099991 |
| wikiData | Q105361614 |