[5-(5-Hydroxy-3-methylpentyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate
| Internal ID | 646ab83e-6def-4134-8f56-bd40ccdc1d8c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [5-(5-hydroxy-3-methylpentyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CC3(C(CC=C(C3CCC(C)CCO)C)C(C2OC(=O)C(C)C)(C)C)C)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CC3(C(CC=C(C3CCC(C)CCO)C)C(C2OC(=O)C(C)C)(C)C)C)O)O)O |
| InChI | InChI=1S/C30H52O8/c1-16(2)27(35)38-26-21(37-28-25(34)24(33)23(32)19(5)36-28)15-30(8)20(11-9-17(3)13-14-31)18(4)10-12-22(30)29(26,6)7/h10,16-17,19-26,28,31-34H,9,11-15H2,1-8H3 |
| InChI Key | QMAXAPBSRWWXAO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O8 |
| Molecular Weight | 540.70 g/mol |
| Exact Mass | 540.36621861 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of [5-(5-Hydroxy-3-methylpentyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f11f2d20-8585-11ee-a48f-8bff745533bf.jpg "2D Structure of [5-(5-Hydroxy-3-methylpentyl)-1,1,4a,6-tetramethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylpropanoate")
| 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 | 97.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.43% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.40% | 97.36% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.39% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.16% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.92% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.48% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.60% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.58% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.99% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.56% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.71% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.30% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.72% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.52% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.14% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.00% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.77% | 89.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.29% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.13% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.74% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.44% | 93.56% |
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.
| Gymnosperma glutinosum |
| PubChem | 14707412 |
| LOTUS | LTS0125097 |
| wikiData | Q105223880 |