(1S,2R,3S,3'Z,5R,6S,7R,8S,9S,12R)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
| Internal ID | f78d844a-e8c9-4b36-bdd7-671f6a96a135 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (1S,2R,3S,3'Z,5R,6S,7R,8S,9S,12R)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione |
| SMILES (Canonical) | CC(C)C1(C2C(C3(C4(CC(=C(CO)OC)C(=O)O4)C5C(C3(C1C(=O)O2)O)O5)C)OC)O |
| SMILES (Isomeric) | CC(C)[C@@]1([C@@H]2[C@H]([C@]3([C@@]4(C/C(=C(\CO)/OC)/C(=O)O4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)OC)O |
| InChI | InChI=1S/C21H28O10/c1-8(2)20(25)11-17(24)30-14(20)12(28-5)18(3)19(13-15(29-13)21(11,18)26)6-9(16(23)31-19)10(7-22)27-4/h8,11-15,22,25-26H,6-7H2,1-5H3/b10-9-/t11-,12+,13+,14-,15-,18-,19+,20+,21-/m0/s1 |
| InChI Key | OZKNMGZZFOYTHQ-IUMKWKMGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O10 |
| Molecular Weight | 440.40 g/mol |
| Exact Mass | 440.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | -1.30 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3S,3'Z,5R,6S,7R,8S,9S,12R)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b7423420-86db-11ee-88dc-2784259ea967.jpg "2D Structure of (1S,2R,3S,3'Z,5R,6S,7R,8S,9S,12R)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-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 | 97.76% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.88% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.63% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.99% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.22% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.23% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.20% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.17% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.94% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.12% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.11% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.07% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.72% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.61% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.55% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.87% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.17% | 95.71% |
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.
| Picrodendron baccatum |
| PubChem | 162937028 |
| LOTUS | LTS0134991 |
| wikiData | Q105203885 |