5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
| Internal ID | 74ed0b78-1061-43b8-b690-f4a69a7be9a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids |
| IUPAC Name | 2,4,6-trihydroxy-5-[3-methyl-1-(1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)butyl]benzene-1,3-dicarbaldehyde |
| SMILES (Canonical) | CC(C)CC(C1=C(C(=C(C(=C1O)C=O)O)C=O)O)C2(CCC3C2C4C(C4(C)C)CCC3=C)C |
| SMILES (Isomeric) | CC(C)CC(C1=C(C(=C(C(=C1O)C=O)O)C=O)O)C2(CCC3C2C4C(C4(C)C)CCC3=C)C |
| InChI | InChI=1S/C28H38O5/c1-14(2)11-20(21-25(32)17(12-29)24(31)18(13-30)26(21)33)28(6)10-9-16-15(3)7-8-19-23(22(16)28)27(19,4)5/h12-14,16,19-20,22-23,31-33H,3,7-11H2,1-2,4-6H3 |
| InChI Key | IEWHEHWXBLPFER-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H38O5 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 7.20 |
| 2,4,6-Trihydroxy-5-[3-methyl-1-(1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)butyl]benzene-1,3-dicarbaldehyde |
| SCHEMBL4411392 |
![2D Structure of 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/fc0b3bf0-8582-11ee-b1f9-4199c8a3580b.jpg "2D Structure of 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde")
| 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 | 96.93% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.44% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.35% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.91% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.76% | 100.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 90.76% | 98.11% |
| CHEMBL268 | P43235 | Cathepsin K | 89.70% | 96.85% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.40% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.64% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.40% | 95.89% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.11% | 97.64% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.76% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.52% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.92% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.61% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.61% | 98.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.18% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.02% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.96% | 98.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.90% | 85.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.88% | 94.75% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.67% | 98.35% |
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.
| Eucalyptus globulus |
| Eucalyptus macrocarpa |
| PubChem | 10095499 |
| LOTUS | LTS0088727 |
| wikiData | Q105112002 |