(3S,3aR,4R,6aR,8S,9S,9aR,9bR)-4,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
Internal ID | 1edd5701-0293-450c-afd4-54c0ee58e235 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
IUPAC Name | (3S,3aR,4R,6aR,8S,9S,9aR,9bR)-4,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one |
SMILES (Canonical) | CC1C(CC2C1C3C(C(C(=O)O3)C)C(CC2=C)O)O |
SMILES (Isomeric) | C[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@H]([C@@H](C(=O)O3)C)[C@@H](CC2=C)O)O |
InChI | InChI=1S/C15H22O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-14,16-17H,1,4-5H2,2-3H3/t7-,8+,9+,10+,11-,12+,13-,14-/m1/s1 |
InChI Key | LWHRXFOPIDTJSG-UZKPFSPTSA-N |
Popularity | 2 references in papers |
Molecular Formula | C15H22O4 |
Molecular Weight | 266.33 g/mol |
Exact Mass | 266.15180918 g/mol |
Topological Polar Surface Area (TPSA) | 66.80 Ų |
XlogP | 1.20 |
There are no found synonyms. |
![2D Structure of (3S,3aR,4R,6aR,8S,9S,9aR,9bR)-4,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one 2D Structure of (3S,3aR,4R,6aR,8S,9S,9aR,9bR)-4,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/7cd86390-8564-11ee-9c96-0199755bd60f.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 |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.85% | 85.14% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 92.98% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.73% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.38% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.01% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.25% | 89.00% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.89% | 90.71% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.28% | 99.23% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.98% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.86% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 83.48% | 98.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.19% | 100.00% |
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.
Crepis capillaris |
Crepis mollis |
Crepis multicaulis |
Ixeridium dentatum subsp. dentatum |
PubChem | 14589528 |
LOTUS | LTS0128784 |
wikiData | Q105158305 |