Dehydrololiolide

Details

• Internal ID: d311c63e-4833-4186-81d6-561b5a062859
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 4,4,7a-trimethyl-5,7-dihydro-1-benzofuran-2,6-dione
• SMILES (Canonical): CC1(CC(=O)CC2(C1=CC(=O)O2)C)C
• SMILES (Isomeric): CC1(CC(=O)CC2(C1=CC(=O)O2)C)C
• InChI: InChI=1S/C11H14O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4H,5-6H2,1-3H3
• InChI Key: DJSMGUVSIWKZJW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 0.60

Synonyms

• 19355-58-9
• (+/-)-Dehydrololiolide
• G0MGI87MHI
• Dehydrololiolide, (+/-)-
• 4,4,7a-trimethyl-5,7-dihydro-1-benzofuran-2,6-dione
• 4,4,7a-trimethyl-4,5,7,7a-tetrahydrobenzofuran-2,6-dione
• 2,6-Benzofurandione, 4,5,7,7a-tetrahydro-4,4,7a-trimethyl-
• UNII-G0MGI87MHI
• AKOS030568000
• 4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2,6-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	93.80%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.03%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.38%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.78%	85.30%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.75%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.94%	94.45%

Plants that contains it

• Nicotiana tabacum
• Vitis vinifera

Cross-Links

• PubChem: 9815531
• LOTUS: LTS0169596
• wikiData: Q104982748