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Yomogiartemin

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 b47ef29e-21ad-4055-a760-d019c5779522
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
IUPAC Name [(1S,2R,4S,5R,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-4-yl] acetate
SMILES (Canonical) CC(=O)OC1CC(C23C(C4C1C(=C)C(=O)O4)C5(C(C2O3)O5)C)(C)O
SMILES (Isomeric) CC(=O)O[C@H]1C[C@@]([C@]23[C@@H]([C@@H]4[C@@H]1C(=C)C(=O)O4)[C@@]5([C@H]([C@H]2O3)O5)C)(C)O
InChI InChI=1S/C17H20O7/c1-6-9-8(21-7(2)18)5-15(3,20)17-11(10(9)22-14(6)19)16(4)12(23-16)13(17)24-17/h8-13,20H,1,5H2,2-4H3/t8-,9+,10-,11-,12-,13+,15+,16+,17-/m0/s1
InChI Key ZLXIFWIIPCMMHF-BJVHOVFPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H20O7
Molecular Weight 336.30 g/mol
Exact Mass 336.12090297 g/mol
Topological Polar Surface Area (TPSA) 97.90 Ų
XlogP -0.20

Synonyms

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69684-72-6
[(1S,2R,4S,5R,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-4-yl] acetate
DTXSID40989845
AKOS040754535
4H-Bisoxireno(1,8a:2,3)azuleno(4,5-b)furan-2(3H)-one, 4-(acetyloxy)octahydro-6-hydroxy-6,8a-dimethyl-3-methylene-, (3aR,4S,6R,6aS,7aR,7bS,8aR,8bS,8cS)-
Q63396530
1,2-BETA-3,4-BETA-DIEPOXY-8-ALPHA-ACETYL-10-ALPHA-HYDROXY-TETRAHYDRO-DEHYDRO-COSTUSLACTONE
6-Hydroxy-6,8a-dimethyl-3-methylidene-2-oxodecahydro-4H-bisoxireno[2,3:1,8a]azuleno[4,5-b]furan-4-yl acetate

2D Structure

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2D Structure of Yomogiartemin

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.42% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.35% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.57% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.24% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.82% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.66% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.30% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.06% 92.94%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.73% 97.28%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.18% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.06% 95.50%

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.
Artemisia lancea
Artemisia montana

Cross-Links

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PubChem 155327
LOTUS LTS0105077
wikiData Q63396530