3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-hydroxy-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 | 7b3045bc-8ac3-4e8a-8789-12719ed8082a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-hydroxy-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) | CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CCC3C2(CCC3C4(CCC(O4)(C(C)(C)O)O)C)C)C |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@@]2([C@H]([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(CC[C@@H]3[C@@]4(CC[C@](O4)(C(C)(C)O)O)C)C)C |
| InChI | InChI=1S/C30H50O5/c1-19(2)20-11-16-28(7)23(26(20,5)14-13-24(31)32)10-9-21-22(12-15-27(21,28)6)29(8)17-18-30(34,35-29)25(3,4)33/h20-23,33-34H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23-,26-,27+,28+,29-,30-/m0/s1 |
| InChI Key | UTPZDJKEZVYWGA-RQDYKZDOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O5 |
| Molecular Weight | 490.70 g/mol |
| Exact Mass | 490.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-hydroxy-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/2023/11/6a86dd50-8666-11ee-9267-9f5f63a859ec.jpg "2D Structure of 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-hydroxy-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.77% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.96% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.93% | 83.82% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.84% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.81% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.91% | 96.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.76% | 97.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.18% | 100.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 83.85% | 92.26% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.72% | 86.33% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.65% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.88% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.31% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.88% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.80% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.58% | 97.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.47% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.47% | 93.00% |
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.
| Aglaia tomentosa |
| PubChem | 163193455 |
| LOTUS | LTS0261885 |
| wikiData | Q105278986 |