[(3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] 3-(3,4-dihydroxyphenyl)propanoate
| Internal ID | 9dc8883d-5a1f-4452-b9d7-1743de4cb312 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] 3-(3,4-dihydroxyphenyl)propanoate |
| SMILES (Canonical) | CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1OC(=O)CCC6=CC(=C(C=C6)O)O)C)C)O)(C)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)OC(=O)CCC6=CC(=C(C=C6)O)O)C |
| InChI | InChI=1S/C39H58O5/c1-35(2)29-13-10-25-23-37(5)19-16-30-36(3,4)33(44-34(43)15-9-24-8-12-27(40)28(41)22-24)18-21-39(30,7)31(37)14-11-26(25)38(29,6)20-17-32(35)42/h8,10,12,22,26,29-33,40-42H,9,11,13-21,23H2,1-7H3/t26-,29-,30-,31-,32-,33-,37-,38+,39-/m0/s1 |
| InChI Key | LRDNGJPHSOZKDQ-WQTAACKQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H58O5 |
| Molecular Weight | 606.90 g/mol |
| Exact Mass | 606.42842495 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 9.30 |
| There are no found synonyms. |
![2D Structure of [(3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] 3-(3,4-dihydroxyphenyl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/93e8fbc0-8568-11ee-a407-532b1626dcc1.jpg "2D Structure of [(3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] 3-(3,4-dihydroxyphenyl)propanoate")
| 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 | 98.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.76% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.85% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.81% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.31% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.34% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.57% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.17% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.81% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.83% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.48% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.27% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.96% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.00% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.22% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.16% | 99.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.08% | 94.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.06% | 85.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.40% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.34% | 94.00% |
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.
| Huperzia lucidula |
| PubChem | 11399295 |
| LOTUS | LTS0204236 |
| wikiData | Q105156079 |