[(3S,3aR,5S,6R,7S,7aR)-1-ethylidene-3,6-bis[[(2S)-2-methylbutanoyl]oxy]-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
Internal ID | aa378eed-ba6c-4f35-acda-75f47fbaf180 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
IUPAC Name | [(3S,3aR,5S,6R,7S,7aR)-1-ethylidene-3,6-bis[[(2S)-2-methylbutanoyl]oxy]-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate |
SMILES (Canonical) | CCC(C)C(=O)OC1C(C2C(C(C(=O)C2=CC)OC(=O)C(C)CC)C(=C)C1OC(=O)C=C(C)CC)C3(CO3)C |
SMILES (Isomeric) | CC[C@H](C)C(=O)O[C@@H]1[C@H]([C@H]2[C@@H]([C@@H](C(=O)C2=CC)OC(=O)[C@@H](C)CC)C(=C)[C@@H]1OC(=O)/C=C(\C)/CC)[C@]3(CO3)C |
InChI | InChI=1S/C31H44O8/c1-10-16(5)14-21(32)37-26-19(8)22-23(20(13-4)25(33)27(22)38-29(34)17(6)11-2)24(31(9)15-36-31)28(26)39-30(35)18(7)12-3/h13-14,17-18,22-24,26-28H,8,10-12,15H2,1-7,9H3/b16-14+,20-13?/t17-,18-,22-,23+,24-,26-,27-,28+,31+/m0/s1 |
InChI Key | WAQPPOMZPIGXAQ-MIGUJMBVSA-N |
Popularity | 0 references in papers |
Molecular Formula | C31H44O8 |
Molecular Weight | 544.70 g/mol |
Exact Mass | 544.30361836 g/mol |
Topological Polar Surface Area (TPSA) | 109.00 Ų |
XlogP | 5.40 |
There are no found synonyms. |
![2D Structure of [(3S,3aR,5S,6R,7S,7aR)-1-ethylidene-3,6-bis[[(2S)-2-methylbutanoyl]oxy]-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate 2D Structure of [(3S,3aR,5S,6R,7S,7aR)-1-ethylidene-3,6-bis[[(2S)-2-methylbutanoyl]oxy]-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/c7564350-8705-11ee-bc24-e556594d2211.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 |
---|---|---|---|---|
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.96% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.36% | 91.11% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.62% | 89.34% |
CHEMBL2581 | P07339 | Cathepsin D | 93.91% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.79% | 96.09% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.13% | 96.47% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.81% | 89.50% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.78% | 95.71% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.17% | 97.25% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.47% | 96.61% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.20% | 97.28% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.96% | 94.75% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.92% | 90.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.26% | 89.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.54% | 91.19% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.90% | 98.75% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.01% | 97.09% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.49% | 95.71% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.23% | 92.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.91% | 94.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.54% | 95.56% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.33% | 92.62% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.09% | 97.47% |
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.
Pittocaulon filare |
PubChem | 162936413 |
LOTUS | LTS0066669 |
wikiData | Q105300418 |