2-(3-Acetyl-2',5,5,8a-tetramethylspiro[3,4,4a,6,7,8-hexahydroisochromene-1,5'-oxolane]-2'-yl)acetic acid

Details

• Internal ID: 3711d581-1f37-4d75-a367-33ebe728ca68
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: 2-(3-acetyl-2',5,5,8a-tetramethylspiro[3,4,4a,6,7,8-hexahydroisochromene-1,5'-oxolane]-2'-yl)acetic acid
• SMILES (Canonical): CC(=O)C1CC2C(CCCC2(C3(O1)CCC(O3)(C)CC(=O)O)C)(C)C
• SMILES (Isomeric): CC(=O)C1CC2C(CCCC2(C3(O1)CCC(O3)(C)CC(=O)O)C)(C)C
• InChI: InChI=1S/C20H32O5/c1-13(21)14-11-15-17(2,3)7-6-8-19(15,5)20(24-14)10-9-18(4,25-20)12-16(22)23/h14-15H,6-12H2,1-5H3,(H,22,23)
• InChI Key: QSJMRGZRJZBKRP-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: 3.40

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	96.74%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.11%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.94%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.81%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	87.05%	91.19%
CHEMBL2581	P07339	Cathepsin D	84.87%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	84.49%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.01%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.04%	97.09%

Plants that contains it

• Grindelia hirsutula

Cross-Links

• PubChem: 163192806
• LOTUS: LTS0224762
• wikiData: Q105227055