[(1E,6R,11R,13R,14S,15S,16R,19Z,21E,23R,27R)-23-[(1S)-1-hydroxyethyl]-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate
| Internal ID | 8cfa4539-0660-4de2-a5f4-d5a80e94004e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1E,6R,11R,13R,14S,15S,16R,19Z,21E,23R,27R)-23-[(1S)-1-hydroxyethyl]-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate |
| SMILES (Canonical) | CC1=CC2C3(CC1)COC(=O)C=C4CCOC(C4OC(=O)C)(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)O |
| SMILES (Isomeric) | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C/4\CCO[C@]([C@@H]4OC(=O)C)(/C=C/C=C\C(=O)O[C@H]5[C@]3([C@]6(CO6)[C@@H](C5)O2)C)[C@H](C)O |
| InChI | InChI=1S/C31H38O10/c1-18-8-11-29-16-36-26(35)14-21-9-12-37-30(19(2)32,27(21)39-20(3)33)10-6-5-7-25(34)41-22-15-24(40-23(29)13-18)31(17-38-31)28(22,29)4/h5-7,10,13-14,19,22-24,27,32H,8-9,11-12,15-17H2,1-4H3/b7-5-,10-6+,21-14+/t19-,22+,23+,24+,27+,28+,29+,30+,31-/m0/s1 |
| InChI Key | YFKYOBAFGWNPSA-PXBURDDISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H38O10 |
| Molecular Weight | 570.60 g/mol |
| Exact Mass | 570.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of [(1E,6R,11R,13R,14S,15S,16R,19Z,21E,23R,27R)-23-[(1S)-1-hydroxyethyl]-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/94123550-8654-11ee-b4a5-07eb78340c41.jpg "2D Structure of [(1E,6R,11R,13R,14S,15S,16R,19Z,21E,23R,27R)-23-[(1S)-1-hydroxyethyl]-9,15-dimethyl-3,18-dioxospiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-27-yl] acetate")
| 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 | 99.11% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.76% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.44% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.03% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.70% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.69% | 98.75% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.82% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.44% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.76% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.37% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.86% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.78% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.18% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.04% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.74% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.47% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.13% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.73% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.99% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.14% | 92.62% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.69% | 85.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.44% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.11% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.11% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.45% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 80.42% | 97.50% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.39% | 97.53% |
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.
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| There are no matching plants. |
| PubChem | 162995439 |
| LOTUS | LTS0098574 |
| wikiData | Q105347644 |