[(1aR,3aR,4R,5R,5'R,7R,7aR,7bS)-5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] (Z)-2-methylbut-2-enoate
Internal ID | 399bd8e3-f6bb-45d8-90f2-f6c1c307528d |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | [(1aR,3aR,4R,5R,5'R,7R,7aR,7bS)-5'-(furan-3-yl)-3a-hydroxy-5,7a,7b-trimethyl-2'-oxospiro[1a,2,3,5,6,7-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-7-yl] (Z)-2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C2(CC(OC2=O)C3=COC=C3)C4(C1(C5(C(O5)CC4)C)C)O)C |
SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1C[C@H]([C@]2(C[C@@H](OC2=O)C3=COC=C3)[C@@]4([C@@]1([C@]5([C@H](O5)CC4)C)C)O)C |
InChI | InChI=1S/C25H32O7/c1-6-14(2)20(26)31-19-11-15(3)24(12-17(30-21(24)27)16-8-10-29-13-16)25(28)9-7-18-23(5,32-18)22(19,25)4/h6,8,10,13,15,17-19,28H,7,9,11-12H2,1-5H3/b14-6-/t15-,17-,18-,19-,22+,23-,24+,25-/m1/s1 |
InChI Key | SFRFAFNPUPGNPG-IGNITQPSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H32O7 |
Molecular Weight | 444.50 g/mol |
Exact Mass | 444.21480336 g/mol |
Topological Polar Surface Area (TPSA) | 98.50 Ų |
XlogP | 3.00 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.77% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.92% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.49% | 95.56% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.22% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.03% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.58% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.21% | 86.33% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.03% | 90.17% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.20% | 99.23% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.26% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.85% | 100.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.11% | 95.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.11% | 97.14% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.87% | 94.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.75% | 97.25% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.27% | 82.69% |
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.
Microglossa pyrrhopappa |
PubChem | 163019523 |
LOTUS | LTS0263757 |
wikiData | Q105251972 |