(3aS,6aR,8S,9S,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Internal ID | 6f75102a-5e25-4cf0-9f62-94305255c649 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
IUPAC Name | (3aS,6aR,8S,9S,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
SMILES (Canonical) | CC1(C(CC2C1C3C(CCC2=C)C(=C)C(=O)O3)OC4C(C(C(C(O4)CO)O)O)O)O |
SMILES (Isomeric) | C[C@]1([C@H](C[C@@H]2[C@H]1[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
InChI | InChI=1S/C21H30O9/c1-8-4-5-10-9(2)19(26)30-18(10)14-11(8)6-13(21(14,3)27)29-20-17(25)16(24)15(23)12(7-22)28-20/h10-18,20,22-25,27H,1-2,4-7H2,3H3/t10-,11-,12+,13-,14-,15+,16-,17+,18-,20-,21+/m0/s1 |
InChI Key | WKZOZGLYJRRROY-HAOVVASESA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H30O9 |
Molecular Weight | 426.50 g/mol |
Exact Mass | 426.18898253 g/mol |
Topological Polar Surface Area (TPSA) | 146.00 Ų |
XlogP | -0.70 |
There are no found synonyms. |
![2D Structure of (3aS,6aR,8S,9S,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one 2D Structure of (3aS,6aR,8S,9S,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/42c15200-81a1-11ee-8d5b-6193929d9b1e.jpg)
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 | 97.02% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.90% | 85.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.45% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.89% | 97.25% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.70% | 92.94% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.74% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.36% | 96.09% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.95% | 91.24% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.08% | 86.33% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.70% | 95.83% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.33% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.16% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.12% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.37% | 89.00% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 82.88% | 97.79% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.10% | 99.17% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.08% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 81.35% | 98.95% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.49% | 99.23% |
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.
Ainsliaea uniflora |
PubChem | 21629861 |
LOTUS | LTS0270177 |
wikiData | Q105307820 |