7-[2-(Furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione

Details

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Internal ID 2b597b2e-b068-4f36-8399-f2772bfb76ac
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name 7-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
SMILES (Canonical) CC1C(=O)CC23COC(=O)C2=CC(CC3C1(C)CCC4=COC=C4)O
SMILES (Isomeric) CC1C(=O)CC23COC(=O)C2=CC(CC3C1(C)CCC4=COC=C4)O
InChI InChI=1S/C20H24O5/c1-12-16(22)9-20-11-25-18(23)15(20)7-14(21)8-17(20)19(12,2)5-3-13-4-6-24-10-13/h4,6-7,10,12,14,17,21H,3,5,8-9,11H2,1-2H3
InChI Key WHDZAIUNUWQDAP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H24O5
Molecular Weight 344.40 g/mol
Exact Mass 344.16237386 g/mol
Topological Polar Surface Area (TPSA) 76.70 Ų
XlogP 2.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[2-(Furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione

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 97.95% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.02% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.06% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.17% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.04% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.73% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.77% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.59% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 89.54% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 88.26% 97.79%
CHEMBL230 P35354 Cyclooxygenase-2 83.55% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.90% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 81.87% 83.82%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.64% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.52% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.48% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.84% 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.
Baccharis macraei

Cross-Links

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PubChem 162974870
LOTUS LTS0124874
wikiData Q105305246