(1R,2E,4Z,8R,9S,10S,11R,13R,18R,22E,24R,26S,27S)-26,27-dihydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-2,4,14,22-tetraene-10,2'-oxirane]-6,21-dione
| Internal ID | 7cf1a8a8-72a6-49df-a27a-eb30d3b9e1e9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | (1R,2E,4Z,8R,9S,10S,11R,13R,18R,22E,24R,26S,27S)-26,27-dihydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-2,4,14,22-tetraene-10,2'-oxirane]-6,21-dione |
| SMILES (Canonical) | CC1=CC2C3(CC1)COC(=O)C=C4CCOC5(C4OC(C5O)O)C=CC=CC(=O)OC6C3(C7(CO7)C(C6)O2)C |
| SMILES (Isomeric) | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C/4\CCO[C@]5([C@@H]4O[C@@H]([C@H]5O)O)/C=C/C=C\C(=O)O[C@H]6[C@]3([C@]7(CO7)[C@@H](C6)O2)C |
| InChI | InChI=1S/C29H34O10/c1-16-6-9-27-14-34-22(31)12-17-7-10-35-28(23(32)25(33)39-24(17)28)8-4-3-5-21(30)38-18-13-20(37-19(27)11-16)29(15-36-29)26(18,27)2/h3-5,8,11-12,18-20,23-25,32-33H,6-7,9-10,13-15H2,1-2H3/b5-3-,8-4+,17-12+/t18-,19-,20-,23-,24-,25+,26-,27-,28-,29+/m1/s1 |
| InChI Key | BBRXIMOXXQYCCP-ZSURYNCXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H34O10 |
| Molecular Weight | 542.60 g/mol |
| Exact Mass | 542.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of (1R,2E,4Z,8R,9S,10S,11R,13R,18R,22E,24R,26S,27S)-26,27-dihydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-2,4,14,22-tetraene-10,2'-oxirane]-6,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/82d27100-85b9-11ee-9656-673440923530.jpg "2D Structure of (1R,2E,4Z,8R,9S,10S,11R,13R,18R,22E,24R,26S,27S)-26,27-dihydroxy-9,15-dimethylspiro[7,12,20,25,28-pentaoxahexacyclo[21.4.3.18,11.01,24.09,18.013,18]hentriaconta-2,4,14,22-tetraene-10,2'-oxirane]-6,21-dione")
| 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 | 98.23% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.99% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.03% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.70% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.82% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.68% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.47% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.34% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.02% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.21% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.52% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.51% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.50% | 90.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.50% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.47% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.08% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.92% | 93.04% |
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.
| There are no matching plants. |
| PubChem | 163012444 |
| LOTUS | LTS0076583 |
| wikiData | Q104923012 |