[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate

Details

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Internal ID 62063b00-b52b-4cb1-b7ac-db90c4d483ae
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
IUPAC Name [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate
SMILES (Canonical) CC(C)CC(=O)OC1CC(=C)C2CC(C(=C)C2C3C1C(=C)C(=O)O3)O
SMILES (Isomeric) CC(C)CC(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](C(=C)[C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)O
InChI InChI=1S/C20H26O5/c1-9(2)6-16(22)24-15-7-10(3)13-8-14(21)11(4)17(13)19-18(15)12(5)20(23)25-19/h9,13-15,17-19,21H,3-8H2,1-2H3/t13-,14-,15-,17-,18+,19+/m0/s1
InChI Key NVLVCIVBKYKPLB-PJLNZIFKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H26O5
Molecular Weight 346.40 g/mol
Exact Mass 346.17802393 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 2.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-methylbutanoate

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
CHEMBL2996 Q05655 Protein kinase C delta 94.71% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 93.34% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.53% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.37% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.32% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.15% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.72% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.31% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 83.40% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.27% 94.45%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.00% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.01% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.74% 96.47%

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.
Rhodanthe maryonii

Cross-Links

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PubChem 14262451
LOTUS LTS0075591
wikiData Q105186301