3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
| Internal ID | 8febe6a1-e463-4057-b3ba-c497d6e0b635 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52O3/c1-20(2)22-12-17-29(7)25(27(22,5)15-14-26(32)33)11-10-23-24(13-16-28(23,29)6)31(9)19-18-30(8,34-31)21(3)4/h21-25H,1,10-19H2,2-9H3,(H,32,33)/t22-,23+,24-,25-,27-,28+,29+,30+,31-/m0/s1 |
| InChI Key | CTKLHDWIGLMHSM-RWHJCLKGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H52O3 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.90 |
| There are no found synonyms. |
![2D Structure of 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/20743140-8598-11ee-8794-fd4132a0e492.jpg "2D Structure of 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.93% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.37% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.82% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.99% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.66% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.65% | 83.82% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 85.55% | 92.26% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.84% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 81.67% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.11% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.04% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.68% | 100.00% |
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.
| Alnus serrulatoides |
| PubChem | 163044279 |
| LOTUS | LTS0076205 |
| wikiData | Q104969848 |