5-[(1S)-1-[(1R,2S)-2-[(1S,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
| Internal ID | b10f565d-34a1-4f51-b07c-1513356c3d99 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-[(1S)-1-[(1R,2S)-2-[(1S,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde |
| SMILES (Canonical) | CC(C)CC(C1=C(C(=C(C(=C1O)C=O)O)C=O)O)C2(CCC(=O)C2C3C(C3(C)C)CCC(=O)C)C |
| SMILES (Isomeric) | CC(C)C[C@H](C1=C(C(=C(C(=C1O)C=O)O)C=O)O)[C@]2(CCC(=O)[C@H]2[C@@H]3[C@@H](C3(C)C)CCC(=O)C)C |
| InChI | InChI=1S/C28H38O7/c1-14(2)11-19(21-25(34)16(12-29)24(33)17(13-30)26(21)35)28(6)10-9-20(32)23(28)22-18(27(22,4)5)8-7-15(3)31/h12-14,18-19,22-23,33-35H,7-11H2,1-6H3/t18-,19+,22-,23-,28+/m0/s1 |
| InChI Key | KGPNGYABEKLGJP-ROGQOLLJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of 5-[(1S)-1-[(1R,2S)-2-[(1S,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/10bd8340-8751-11ee-9ca3-75ac818b232a.jpg "2D Structure of 5-[(1S)-1-[(1R,2S)-2-[(1S,3S)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl]-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.43% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.81% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.51% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.61% | 94.75% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.12% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.48% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.55% | 89.00% |
| CHEMBL268 | P43235 | Cathepsin K | 87.24% | 96.85% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.93% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.04% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.54% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.47% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.09% | 96.90% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.94% | 80.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.66% | 95.71% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 83.26% | 98.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.71% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.97% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.48% | 100.00% |
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 |
| PubChem | 162946532 |
| LOTUS | LTS0266541 |
| wikiData | Q105140908 |