[(1R,2R,4R,6S,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(hydroxymethyl)but-2-enoate

Details

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Internal ID 700e8870-be12-493c-9972-f5922bff74a9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
IUPAC Name [(1R,2R,4R,6S,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(hydroxymethyl)but-2-enoate
SMILES (Canonical) CC=C(CO)C(=O)OC1CC2(C(O2)CC(C(=CC3C1C(=C)C(=O)O3)C)O)C
SMILES (Isomeric) C/C=C(\CO)/C(=O)O[C@@H]1C[C@@]2([C@@H](O2)C[C@@H](/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C
InChI InChI=1S/C20H26O7/c1-5-12(9-21)19(24)26-15-8-20(4)16(27-20)7-13(22)10(2)6-14-17(15)11(3)18(23)25-14/h5-6,13-17,21-22H,3,7-9H2,1-2,4H3/b10-6-,12-5+/t13-,14+,15+,16-,17-,20+/m0/s1
InChI Key GVAUAUADYIZTTD-FEHLFCEJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H26O7
Molecular Weight 378.40 g/mol
Exact Mass 378.16785316 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,4R,6S,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(hydroxymethyl)but-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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 96.82% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.56% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.96% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.39% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.27% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 90.63% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.02% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.82% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.93% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 86.56% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.51% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.87% 97.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.57% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.07% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 80.75% 91.19%
CHEMBL230 P35354 Cyclooxygenase-2 80.31% 89.63%

Plants that contains it

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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.
Eupatorium lindleyanum

Cross-Links

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PubChem 162926892
LOTUS LTS0162077
wikiData Q105020942