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deoxyxeniolide B

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 f88498b8-7a6f-47bf-ad38-6ec26a59c0f0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (4E,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one
SMILES (Canonical) CC1=CCCC(=C)C2C(CC1)C(=CCC=C(C)C)COC2=O
SMILES (Isomeric) C/C/1=C\CCC(=C)[C@H]2[C@H](CC1)/C(=C\CC=C(C)C)/COC2=O
InChI InChI=1S/C20H28O2/c1-14(2)7-5-10-17-13-22-20(21)19-16(4)9-6-8-15(3)11-12-18(17)19/h7-8,10,18-19H,4-6,9,11-13H2,1-3H3/b15-8+,17-10-/t18-,19+/m1/s1
InChI Key XNRBKWSISMUNFK-GEUXUOHFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H28O2
Molecular Weight 300.40 g/mol
Exact Mass 300.208930132 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 4.30

Synonyms

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(4E,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydrocyclonona(c)pyran-1-one
(4E,4aS,7E,11aR)-7-methyl-11-methylidene-4-(4-methylpent-3-enylidene)-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one
RefChem:132018
CHEMBL517471

2D Structure

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2D Structure of deoxyxeniolide B

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 96.06% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.21% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.49% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.73% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.51% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.71% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 85.74% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.88% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.79% 91.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.51% 93.00%

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.
There are no matching plants.

Cross-Links

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PubChem 10357465
LOTUS LTS0129542
wikiData Q105331920