[(3aS,5S,6Z,10E,11aR)-5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate

Details

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Internal ID 64969d43-1d2a-4a7c-9528-a01ae2d7ba35
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
IUPAC Name [(3aS,5S,6Z,10E,11aR)-5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
SMILES (Canonical) CC1=CCCC(=CC2C(CC1O)C(=C)C(=O)O2)COC(=O)C
SMILES (Isomeric) C/C/1=C/CC/C(=C\[C@@H]2[C@@H](C[C@@H]1O)C(=C)C(=O)O2)/COC(=O)C
InChI InChI=1S/C17H22O5/c1-10-5-4-6-13(9-21-12(3)18)7-16-14(8-15(10)19)11(2)17(20)22-16/h5,7,14-16,19H,2,4,6,8-9H2,1,3H3/b10-5-,13-7+/t14-,15-,16+/m0/s1
InChI Key VJBRGGBTYOAPFB-UXJUBVDUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H22O5
Molecular Weight 306.40 g/mol
Exact Mass 306.14672380 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 1.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3aS,5S,6Z,10E,11aR)-5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.94% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.54% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.29% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.70% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.17% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.95% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.16% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.66% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.97% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.25% 89.00%
CHEMBL2581 P07339 Cathepsin D 83.02% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.73% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.25% 99.23%

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.
Perymenium berlandieri

Cross-Links

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PubChem 101921633
LOTUS LTS0222098
wikiData Q105287147