3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
| Internal ID | 6ae46021-2eb0-4381-a499-d987fa556880 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| SMILES (Canonical) | CC12CCC(C1CCC3C2(CCC(C3(C)CCC(=O)O)C(C)(C)O)C)C4(CCC(O4)C(C)(C)O)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@H]([C@]3(C)CCC(=O)O)C(C)(C)O)C)[C@@]4(CC[C@@H](O4)C(C)(C)O)C |
| InChI | InChI=1S/C30H52O5/c1-25(2,33)21-12-17-29(7)22(27(21,5)15-14-24(31)32)10-9-19-20(11-16-28(19,29)6)30(8)18-13-23(35-30)26(3,4)34/h19-23,33-34H,9-18H2,1-8H3,(H,31,32)/t19-,20+,21+,22-,23-,27+,28-,29-,30+/m1/s1 |
| InChI Key | ISCNJOCYZXMPDO-DHDGIHNCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O5 |
| Molecular Weight | 492.70 g/mol |
| Exact Mass | 492.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c72b38c0-861a-11ee-b934-71a9d9f6ad31.jpg "2D Structure of 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.88% | 83.82% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.03% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.08% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.52% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.57% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.43% | 98.95% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.35% | 97.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.87% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.09% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.60% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.00% | 97.09% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.77% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.36% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.32% | 96.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.90% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 80.14% | 97.50% |
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.
| Aglaia foveolata |
| Aglaia rimosa |
| PubChem | 100927655 |
| LOTUS | LTS0128707 |
| wikiData | Q105119398 |