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Umbellifolide

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 86be7439-de5e-493f-9dce-937693411c83
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name 6-methyl-3-methylidene-6-(4-oxopentyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
SMILES (Canonical) CC(=O)CCCC1(CC2C(CC1=O)C(=C)C(=O)O2)C
SMILES (Isomeric) CC(=O)CCCC1(CC2C(CC1=O)C(=C)C(=O)O2)C
InChI InChI=1S/C15H20O4/c1-9(16)5-4-6-15(3)8-12-11(7-13(15)17)10(2)14(18)19-12/h11-12H,2,4-8H2,1,3H3
InChI Key MIRSLSRVCIOISZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H20O4
Molecular Weight 264.32 g/mol
Exact Mass 264.13615911 g/mol
Topological Polar Surface Area (TPSA) 60.40 Ų
XlogP 1.20

Synonyms

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6-methyl-3-methylidene-6-(4-oxopentyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
(+)-Umbellifolide
89026-40-4
CHEBI:174483
4,5-Dioxo-4,5-seco-11(13)-eudesmen-12,8b-olide
6-methyl-3-methylidene-6-(4-oxopentyl)-3a,4,7,7a-tetrahydro-1-benzouran-2,5-dione
Tetrahydro-6-methyl-3-methylene-6-(4-oxopentyl)-2,5-(3H,4H)-benzofurandione, 9CI
[3aR-(3aalpha,6alpha,7aalpha)]-Tetrahydro-6-methyl-3-methylene-6-(4-oxopentyl)-2,5(3H,4H)-benzofurandione

2D Structure

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2D Structure of Umbellifolide

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 97.04% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.90% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.87% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.76% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.57% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.20% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 87.80% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 86.45% 98.03%
CHEMBL2581 P07339 Cathepsin D 86.19% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.60% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.69% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.55% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.03% 92.94%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.18% 96.00%

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.
Calea szyszylowiczii

Cross-Links

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PubChem 13889981
LOTUS LTS0125757
wikiData Q105165199