(1R,4aR,5S,8S,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde
| Internal ID | eb2136a3-28de-49bf-9469-7574f4c4dcaa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,4aR,5S,8S,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde |
| SMILES (Canonical) | CC1=CC(C2C(CCCC2(C1CCC(C)(C=C)O)C)(C)C=O)OC3C(C(C(CO3)O)O)O |
| SMILES (Isomeric) | CC1=C[C@@H]([C@H]2[C@](CCC[C@@]2([C@H]1CC[C@](C)(C=C)O)C)(C)C=O)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O |
| InChI | InChI=1S/C25H40O7/c1-6-24(4,30)11-8-16-15(2)12-18(32-22-20(29)19(28)17(27)13-31-22)21-23(3,14-26)9-7-10-25(16,21)5/h6,12,14,16-22,27-30H,1,7-11,13H2,2-5H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25+/m0/s1 |
| InChI Key | KMMSZOQHQBPZQC-KKXJBOGKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O7 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (1R,4aR,5S,8S,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/7c0bd8c0-860a-11ee-bb37-1965100bdc90.jpg "2D Structure of (1R,4aR,5S,8S,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,8,8a-hexahydronaphthalene-1-carbaldehyde")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.67% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.81% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.65% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.27% | 90.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.77% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.57% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.52% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.34% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.61% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.27% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.11% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.99% | 92.88% |
| CHEMBL5028 | O14672 | ADAM10 | 83.37% | 97.50% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.32% | 99.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.69% | 89.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.81% | 90.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.38% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.32% | 91.07% |
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.
| Gutierrezia sphaerocephala |
| PubChem | 163189147 |
| LOTUS | LTS0099571 |
| wikiData | Q105143040 |