Armillarin
| Internal ID | 6c217b62-abd6-4b1d-a2a7-1147f43e67bb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins > Melleolides and analogues |
| IUPAC Name | [(2R,2aS,4aS,7aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2CC3(C2(C(=CC4C3CC(C4)(C)C)C=O)O)C)O)OC |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@H]4[C@@H]3CC(C4)(C)C)C=O)O)C)O)OC |
| InChI | InChI=1S/C24H30O6/c1-13-6-16(29-5)8-18(26)20(13)21(27)30-19-11-23(4)17-10-22(2,3)9-14(17)7-15(12-25)24(19,23)28/h6-8,12,14,17,19,26,28H,9-11H2,1-5H3/t14-,17+,19-,23-,24+/m1/s1 |
| InChI Key | ISKWRTCZWOXOOF-GNMVUSIZSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C24H30O6 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.80 |
| 83329-14-0 |
| CHEMBL1762773 |
| DTXSID00276344 |
| CHEBI:171676 |
| [(2R,2aS,4aS,7aS,7bR)-3-ormyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate |
| Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a-hydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester, (2R-(2alpha,2abeta,4aalpha,7aalpha,7bbeta))- |
| 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 | 97.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 95.25% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.65% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.23% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.19% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.17% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.84% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.54% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.58% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.47% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.86% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.84% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.77% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.50% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.06% | 97.36% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.69% | 94.00% |
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.
| Gastrodia elata |
| PubChem | 134206 |
| LOTUS | LTS0170591 |
| wikiData | Q82006817 |