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Confertiflorin

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 bd52cfee-53c2-4741-b77b-ed80a566b7c7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides
IUPAC Name [(3aR,4S,6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)14-9(2)16(20)22-15(14)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11-,12-,14+,15+,17-/m0/s1
InChI Key VWBKXLDATRBPOE-VICSMPQUSA-N
Popularity 5 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) 69.70 Ų
XlogP 2.00

Synonyms

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17066-70-5
(+)-Confertiflorin
CHEMBL409627
(3ar,4s,6s,6as,9ar,9br)-6,9a-dimethyl-3-methylidene-2,9-dioxododecahydroazuleno[4,5-b]furan-4-yl acetate
[(3aR,4S,6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno[4,5-b]furan-4-yl] acetate
CHEBI:3854
DTXSID601317242
BDBM50234867
NSC155620
NSC-155620
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Confertiflorin

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.91% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.72% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.18% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.05% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.97% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.77% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 88.25% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.01% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.26% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.10% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.95% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 85.72% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.40% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 83.82% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.57% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.43% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.39% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.31% 94.00%

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.
Ambrosia confertiflora

Cross-Links

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PubChem 291096
LOTUS LTS0207622
wikiData Q27106214