[(3S,3aR,4S,5aS,6R,9aR,9bS)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] 3-methylbutanoate

Details

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Internal ID 40c80c2d-19c1-404d-890c-867e68df1e23
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
IUPAC Name [(3S,3aR,4S,5aS,6R,9aR,9bS)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] 3-methylbutanoate
SMILES (Canonical) CC1C2C(CC3(C(CCC(=C)C3(C2OC1=O)O)O)C)OC(=O)CC(C)C
SMILES (Isomeric) C[C@H]1[C@@H]2[C@H](C[C@]3([C@@H](CCC(=C)[C@@]3([C@H]2OC1=O)O)O)C)OC(=O)CC(C)C
InChI InChI=1S/C20H30O6/c1-10(2)8-15(22)25-13-9-19(5)14(21)7-6-11(3)20(19,24)17-16(13)12(4)18(23)26-17/h10,12-14,16-17,21,24H,3,6-9H2,1-2,4-5H3/t12-,13-,14+,16+,17-,19-,20-/m0/s1
InChI Key PPHALYJHOZQUDO-SMXKLBMPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30O6
Molecular Weight 366.40 g/mol
Exact Mass 366.20423867 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 1.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,3aR,4S,5aS,6R,9aR,9bS)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.92% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.12% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.32% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.14% 85.14%
CHEMBL2581 P07339 Cathepsin D 90.99% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.01% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.23% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.93% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.32% 94.66%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.61% 95.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.88% 90.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.84% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.73% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.56% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.17% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.10% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.63% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.56% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.61% 90.08%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.16% 95.71%

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.
Acalypha hispida
Artemisia pontica

Cross-Links

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PubChem 15275720
LOTUS LTS0098370
wikiData Q105000343