[(3aS,5aR,6R,9E,9aS,9bS)-5a-methyl-3-methylidene-2-oxo-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
Internal ID | 2f2e11ab-834d-4c43-b356-b701c813d17d |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
IUPAC Name | [(3aS,5aR,6R,9E,9aS,9bS)-5a-methyl-3-methylidene-2-oxo-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-6-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate |
SMILES (Canonical) | CC12CCC3C(C1C(=COC4C(C(C(C(O4)CO)O)O)O)CCC2OC(=O)C(CC5=CC=C(C=C5)O)O)OC(=O)C3=C |
SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@H]([C@H]1/C(=C/O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)/CC[C@H]2OC(=O)[C@@H](CC5=CC=C(C=C5)O)O)OC(=O)C3=C |
InChI | InChI=1S/C30H38O12/c1-14-18-9-10-30(2)21(41-28(38)19(33)11-15-3-6-17(32)7-4-15)8-5-16(22(30)26(18)42-27(14)37)13-39-29-25(36)24(35)23(34)20(12-31)40-29/h3-4,6-7,13,18-26,29,31-36H,1,5,8-12H2,2H3/b16-13+/t18-,19+,20+,21+,22+,23+,24-,25+,26-,29+,30-/m0/s1 |
InChI Key | CHNWGEHIJHDJER-SOLNSQTDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H38O12 |
Molecular Weight | 590.60 g/mol |
Exact Mass | 590.23632664 g/mol |
Topological Polar Surface Area (TPSA) | 192.00 Ų |
XlogP | 1.10 |
There are no found synonyms. |
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 | 99.08% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.24% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 95.49% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.06% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.73% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.53% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.14% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.43% | 96.09% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.68% | 94.23% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.66% | 86.33% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.61% | 95.89% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.12% | 99.17% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.31% | 98.75% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.36% | 89.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.29% | 92.62% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.70% | 95.50% |
CHEMBL5555 | O00767 | Acyl-CoA desaturase | 84.64% | 97.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.70% | 100.00% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.42% | 94.62% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.74% | 94.73% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.20% | 92.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.89% | 97.14% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.00% | 85.00% |
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.
Ixeris repens |
PubChem | 163187578 |
LOTUS | LTS0142414 |
wikiData | Q104959073 |