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Blumealactone C

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 966add8b-39ae-4828-8dde-34ddcf304296
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate
SMILES (Canonical) CC1CCCC2(C(O2)C(C3C(C1OC(=O)C)OC(=O)C3=C)O)C
SMILES (Isomeric) CC1CCCC2(C(O2)C(C3C(C1OC(=O)C)OC(=O)C3=C)O)C
InChI InChI=1S/C17H24O6/c1-8-6-5-7-17(4)15(23-17)12(19)11-9(2)16(20)22-14(11)13(8)21-10(3)18/h8,11-15,19H,2,5-7H2,1,3-4H3
InChI Key ZZIWIHVMLLHIPS-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C17H24O6
Molecular Weight 324.40 g/mol
Exact Mass 324.15728848 g/mol
Topological Polar Surface Area (TPSA) 85.40 Ų
XlogP 1.50

Synonyms

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(-)-Blumealactone C
CHEBI:175142
DTXSID101101488
(2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate
111545-48-3
Oxireno[4,5]cyclodeca[1,2-b]furan-8(1aH)-one, 6-(acetyloxy)decahydro-10-hydroxy-1a,5-dimethyl-9-methylene-, (1aR,5R,6R,6aS,9aR,10R,10aR)-

2D Structure

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2D Structure of Blumealactone C

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 96.76% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.19% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.04% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.68% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.01% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.43% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.95% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.57% 97.14%
CHEMBL2581 P07339 Cathepsin D 85.47% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.10% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 84.89% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.37% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.84% 92.50%
CHEMBL1902 P62942 FK506-binding protein 1A 82.32% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.15% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.80% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.76% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.57% 91.19%

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.
Blumea balsamifera

Cross-Links

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PubChem 14021261
LOTUS LTS0128967
wikiData Q105386851