7,7a-dimethyl-5,6,7,8-tetrahydro-4aH-cyclopenta[f][1]benzofuran-4-one

Details

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Internal ID 4fec3db2-55a3-4de5-a76a-7e6fdbff133f
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name 7,7a-dimethyl-5,6,7,8-tetrahydro-4aH-cyclopenta[f][1]benzofuran-4-one
SMILES (Canonical) CC1CCC2C1(CC3=C(C2=O)C=CO3)C
SMILES (Isomeric) CC1CCC2C1(CC3=C(C2=O)C=CO3)C
InChI InChI=1S/C13H16O2/c1-8-3-4-10-12(14)9-5-6-15-11(9)7-13(8,10)2/h5-6,8,10H,3-4,7H2,1-2H3
InChI Key SVKFQPIEJUCJEM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H16O2
Molecular Weight 204.26 g/mol
Exact Mass 204.115029749 g/mol
Topological Polar Surface Area (TPSA) 30.20 Ų
XlogP 2.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7,7a-dimethyl-5,6,7,8-tetrahydro-4aH-cyclopenta[f][1]benzofuran-4-one

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 93.30% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.08% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.17% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 87.82% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.20% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.95% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.99% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.53% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.90% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.68% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.23% 99.23%

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.
Porella navicularis

Cross-Links

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PubChem 14731671
LOTUS LTS0063148
wikiData Q105262128