2-[2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid

Details

• Internal ID: 6b4fd2c7-5391-45ac-ac36-17e4cf32f543
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: 2-[2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid
• SMILES (Canonical): CC(=O)CC1C2C(CCCC2(C3(O1)CCC(O3)(C)CC(=O)O)C)(C)C
• SMILES (Isomeric): CC(=O)CC1C2C(CCCC2(C3(O1)CCC(O3)(C)CC(=O)O)C)(C)C
• InChI: InChI=1S/C20H32O5/c1-13(21)11-14-16-17(2,3)7-6-8-19(16,5)20(24-14)10-9-18(4,25-20)12-15(22)23/h14,16H,6-12H2,1-5H3,(H,22,23)
• InChI Key: FKFUHHRKZZBUFR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₅
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.22497412 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.00

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.74%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.16%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.83%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.18%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.70%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	86.01%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.62%	95.50%
CHEMBL2581	P07339	Cathepsin D	82.37%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	81.82%	83.82%

Plants that contains it

• Ericameria paniculata
• Grindelia hirsutula
• Grindelia squarrosa

Cross-Links

• PubChem: 73818631
• LOTUS: LTS0035763
• wikiData: Q104253416