(6a-hydroxy-3,6,9-trimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl) 2-methylbutanoate

Details

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Internal ID 10c3454a-5935-4a92-a762-3d7c2c40fb79
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
IUPAC Name (6a-hydroxy-3,6,9-trimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl) 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1CC2(C(C1=C)C3C(CCC2=C)C(=C)C(=O)O3)O
SMILES (Isomeric) CCC(C)C(=O)OC1CC2(C(C1=C)C3C(CCC2=C)C(=C)C(=O)O3)O
InChI InChI=1S/C20H26O5/c1-6-10(2)18(21)24-15-9-20(23)11(3)7-8-14-12(4)19(22)25-17(14)16(20)13(15)5/h10,14-17,23H,3-9H2,1-2H3
InChI Key JRTGUZKDZZJSFD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H26O5
Molecular Weight 346.40 g/mol
Exact Mass 346.17802393 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 2.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6a-hydroxy-3,6,9-trimethylidene-2-oxo-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-8-yl) 2-methylbutanoate

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 97.69% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.75% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.80% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.10% 96.38%
CHEMBL2581 P07339 Cathepsin D 90.11% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.93% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.17% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.84% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.93% 96.47%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.76% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.92% 99.23%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.28% 95.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.56% 91.24%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.49% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.44% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.59% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.34% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.01% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 81.47% 97.79%

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.
Rhodanthe moschata

Cross-Links

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PubChem 14262458
LOTUS LTS0122463
wikiData Q105134084