3-[(3S,3aR,5aR,6R,7S,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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 | 0cedbaa6-bbc1-480e-8ef5-936381c84efa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 3-[(3S,3aR,5aR,6R,7S,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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/C30H50O4/c1-19(2)20-11-17-29(7)23(27(20,5)15-14-25(31)32)10-9-21-22(12-16-28(21,29)6)30(8)18-13-24(34-30)26(3,4)33/h20-24,33H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,24+,27+,28+,29+,30-/m0/s1 |
| InChI Key | ZKBGKWZSOPPDSD-PQSWOZFISA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H50O4 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of 3-[(3S,3aR,5aR,6R,7S,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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/2023/11/981578b0-85c1-11ee-baaf-b3815844894d.jpg "2D Structure of 3-[(3S,3aR,5aR,6R,7S,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.08% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.96% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.84% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.59% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.45% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.96% | 96.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.56% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.37% | 98.95% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 86.95% | 92.26% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.49% | 97.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.37% | 95.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.18% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.14% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.94% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.85% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.94% | 97.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.23% | 97.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.18% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.10% | 100.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.02% | 97.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.94% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.66% | 91.19% |
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 gracilis |
| Aglaia lawii |
| Aglaia silvestris |
| PubChem | 162142114 |
| LOTUS | LTS0211824 |
| wikiData | Q105378337 |