(1S,3R,12R,13S)-7,9-dihydroxy-13,14,14-trimethyl-8-(3-methylbutanoyl)-4-oxatetracyclo[10.2.1.03,13.05,10]pentadeca-5,7,9-triene-6-carbaldehyde
| Internal ID | f4b61d89-c253-4fef-bc3b-df372116758c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Butyrophenones |
| IUPAC Name | (1S,3R,12R,13S)-7,9-dihydroxy-13,14,14-trimethyl-8-(3-methylbutanoyl)-4-oxatetracyclo[10.2.1.03,13.05,10]pentadeca-5,7,9-triene-6-carbaldehyde |
| SMILES (Canonical) | CC(C)CC(=O)C1=C(C(=C2C(=C1O)CC3CC4CC(C3(C4(C)C)C)O2)C=O)O |
| SMILES (Isomeric) | CC(C)CC(=O)C1=C(C(=C2C(=C1O)C[C@H]3C[C@H]4C[C@H]([C@@]3(C4(C)C)C)O2)C=O)O |
| InChI | InChI=1S/C23H30O5/c1-11(2)6-16(25)18-19(26)14-8-13-7-12-9-17(23(13,5)22(12,3)4)28-21(14)15(10-24)20(18)27/h10-13,17,26-27H,6-9H2,1-5H3/t12-,13+,17+,23+/m0/s1 |
| InChI Key | GGNSJMGNHUHCQF-ALSCNVKLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O5 |
| Molecular Weight | 386.50 g/mol |
| Exact Mass | 386.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of (1S,3R,12R,13S)-7,9-dihydroxy-13,14,14-trimethyl-8-(3-methylbutanoyl)-4-oxatetracyclo[10.2.1.03,13.05,10]pentadeca-5,7,9-triene-6-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/e18c8300-8623-11ee-afec-7f634171d8ba.jpg "2D Structure of (1S,3R,12R,13S)-7,9-dihydroxy-13,14,14-trimethyl-8-(3-methylbutanoyl)-4-oxatetracyclo[10.2.1.03,13.05,10]pentadeca-5,7,9-triene-6-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.11% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.08% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.41% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.06% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.02% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.89% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.15% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.97% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.90% | 98.95% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 86.61% | 98.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.98% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.79% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.84% | 89.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.51% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.10% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.06% | 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 grandis |
| PubChem | 10452743 |
| LOTUS | LTS0235346 |
| wikiData | Q105008228 |