(1E,4E,7R,8S,9S)-7-hydroxy-9-[(R)-hydroxy-[(2S,4S,5R,7R,8S,12R)-7-hydroxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde
| Internal ID | 281f5a48-b11a-4fd6-8e26-e8bee22f6c50 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1E,4E,7R,8S,9S)-7-hydroxy-9-[(R)-hydroxy-[(2S,4S,5R,7R,8S,12R)-7-hydroxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde |
| SMILES (Canonical) | CC1CC(C(C2=C(C3C1C3)C(OC2=O)C(C4C(C(CC(=CCC=C4C=O)C)O)C(C)CCC=C(C)C)O)C(C)CCC=C(C)C)O |
| SMILES (Isomeric) | C[C@@H]1C[C@H]([C@H](C2=C([C@@H]3[C@H]1C3)[C@@H](OC2=O)[C@@H]([C@H]/4[C@@H]([C@@H](C/C(=C/C/C=C4/C=O)/C)O)[C@H](C)CCC=C(C)C)O)[C@H](C)CCC=C(C)C)O |
| InChI | InChI=1S/C40H60O6/c1-22(2)12-9-15-25(6)33-31(42)18-24(5)14-11-17-28(21-41)35(33)38(44)39-36-30-20-29(30)27(8)19-32(43)34(37(36)40(45)46-39)26(7)16-10-13-23(3)4/h12-14,17,21,25-27,29-35,38-39,42-44H,9-11,15-16,18-20H2,1-8H3/b24-14+,28-17-/t25-,26-,27-,29+,30+,31-,32-,33-,34-,35-,38-,39-/m1/s1 |
| InChI Key | IEWUYJSHCSXBOC-VRTRNNLJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H60O6 |
| Molecular Weight | 636.90 g/mol |
| Exact Mass | 636.43898963 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of (1E,4E,7R,8S,9S)-7-hydroxy-9-[(R)-hydroxy-[(2S,4S,5R,7R,8S,12R)-7-hydroxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/30859eb0-86cf-11ee-a0a2-352efe430d95.jpg "2D Structure of (1E,4E,7R,8S,9S)-7-hydroxy-9-[(R)-hydroxy-[(2S,4S,5R,7R,8S,12R)-7-hydroxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.84% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.18% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.32% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.36% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.98% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.77% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.78% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.09% | 89.34% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.30% | 92.88% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.69% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.31% | 91.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.12% | 96.47% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.25% | 93.03% |
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.
| There are no matching plants. |
| PubChem | 162962812 |
| LOTUS | LTS0097075 |
| wikiData | Q105112013 |