[9-methyl-3,6-dimethylidene-2-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-3-methylbutanoate

Details

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Internal ID 60ccaef1-2cf2-4d12-87a1-a804030f55fc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
IUPAC Name [9-methyl-3,6-dimethylidene-2-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-3-methylbutanoate
SMILES (Canonical) CC1=C(CC2C1C3C(C(CC2=C)OC(=O)C(C(C)C)O)C(=C)C(=O)O3)OC4C(C(C(C(O4)CO)O)O)O
SMILES (Isomeric) CC1=C(CC2C1C3C(C(CC2=C)OC(=O)C(C(C)C)O)C(=C)C(=O)O3)OC4C(C(C(C(O4)CO)O)O)O
InChI InChI=1S/C26H36O11/c1-9(2)19(28)25(33)34-15-6-10(3)13-7-14(11(4)17(13)23-18(15)12(5)24(32)37-23)35-26-22(31)21(30)20(29)16(8-27)36-26/h9,13,15-23,26-31H,3,5-8H2,1-2,4H3
InChI Key ZWQFMPTUVWOYAB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H36O11
Molecular Weight 524.60 g/mol
Exact Mass 524.22576196 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [9-methyl-3,6-dimethylidene-2-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-hydroxy-3-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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.09% 85.14%
CHEMBL220 P22303 Acetylcholinesterase 98.91% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.34% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.19% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.98% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.18% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 88.18% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 87.14% 90.17%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.56% 96.37%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.46% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.01% 97.25%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.86% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.76% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 84.50% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.80% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.77% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.32% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.29% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.75% 97.36%

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.
Ixeris stolonifera

Cross-Links

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PubChem 162946443
LOTUS LTS0229936
wikiData Q105385150