[(1S,2S,4aR,5R,8aR)-5-[(2-methoxy-5,6-dimethyl-4-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-hydroxy-4-methylpentanoate
| Internal ID | c606955d-abbb-435e-934a-3473368806d2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,2S,4aR,5R,8aR)-5-[(2-methoxy-5,6-dimethyl-4-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-hydroxy-4-methylpentanoate |
| SMILES (Canonical) | CC1=C(OC(=C(C1=O)CC2C(=C)CCC3C2(CCC(C3(C)CCC=C(C)C)OC(=O)C(CC(C)C)O)C)OC)C |
| SMILES (Isomeric) | CC1=C(OC(=C(C1=O)C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H]([C@@]3(C)CCC=C(C)C)OC(=O)[C@@H](CC(C)C)O)C)OC)C |
| InChI | InChI=1S/C34H52O6/c1-20(2)12-11-16-34(9)28-14-13-22(5)26(19-25-30(36)23(6)24(7)39-32(25)38-10)33(28,8)17-15-29(34)40-31(37)27(35)18-21(3)4/h12,21,26-29,35H,5,11,13-19H2,1-4,6-10H3/t26-,27-,28-,29+,33-,34+/m1/s1 |
| InChI Key | QYIHMKLJWPNFJN-SKOCKOJJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H52O6 |
| Molecular Weight | 556.80 g/mol |
| Exact Mass | 556.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 7.80 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4aR,5R,8aR)-5-[(2-methoxy-5,6-dimethyl-4-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-hydroxy-4-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ed35bde0-851d-11ee-9e3d-e78fe44267ad.jpg "2D Structure of [(1S,2S,4aR,5R,8aR)-5-[(2-methoxy-5,6-dimethyl-4-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-hydroxy-4-methylpentanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.59% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.61% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.35% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.65% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.53% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.53% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.03% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.63% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.84% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.56% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.72% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.80% | 96.43% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.75% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.09% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.94% | 85.14% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 84.13% | 97.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.07% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.92% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.55% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.47% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.07% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.04% | 96.90% |
| CHEMBL5028 | O14672 | ADAM10 | 82.93% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.57% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.24% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.12% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.11% | 97.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.11% | 95.71% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.95% | 96.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.31% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.22% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.05% | 89.05% |
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.
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| There are no matching plants. |
| PubChem | 10392952 |
| LOTUS | LTS0093214 |
| wikiData | Q105230164 |