3-[[(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]oxy]-3-oxopropanoic acid
| Internal ID | 95768b88-c032-4c2f-8aa8-9190544983fe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[[(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]oxy]-3-oxopropanoic acid |
| SMILES (Canonical) | CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1OC(=O)CC(=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)CC(=O)O)C |
| InChI | InChI=1S/C33H52O5/c1-29(2)22-10-8-20-19-31(5)15-12-23-30(3,4)26(38-28(37)18-27(35)36)14-17-33(23,7)24(31)11-9-21(20)32(22,6)16-13-25(29)34/h8,21-26,34H,9-19H2,1-7H3,(H,35,36)/t21-,22-,23-,24-,25-,26-,31-,32+,33-/m0/s1 |
| InChI Key | FLBONCYMCTVFPW-NMOHVFRFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H52O5 |
| Molecular Weight | 528.80 g/mol |
| Exact Mass | 528.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 7.80 |
| There are no found synonyms. |
![2D Structure of 3-[[(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]oxy]-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/01e73be0-84d4-11ee-9e07-9919c1199998.jpg "2D Structure of 3-[[(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]oxy]-3-oxopropanoic 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 | 98.47% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.55% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.99% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.63% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.92% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.32% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.55% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 84.59% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.67% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.33% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.01% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.78% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.65% | 94.33% |
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 serrata |
| PubChem | 11156801 |
| LOTUS | LTS0174995 |
| wikiData | Q104996916 |