2-[(1R,2'S,4aS,8aS)-2',5,5,8a-tetramethyl-3-oxospiro[4a,6,7,8-tetrahydro-4H-isochromene-1,5'-oxolane]-2'-yl]acetic acid

Details

• Internal ID: 5fe2546e-1c33-4bf4-b8f7-dc4e736622e6
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: 2-[(1R,2'S,4aS,8aS)-2',5,5,8a-tetramethyl-3-oxospiro[4a,6,7,8-tetrahydro-4H-isochromene-1,5'-oxolane]-2'-yl]acetic acid
• SMILES (Canonical): CC1(CCCC2(C1CC(=O)OC23CCC(O3)(C)CC(=O)O)C)C
• SMILES (Isomeric): C[C@]1(CC[C@]2(O1)[C@]3(CCCC([C@@H]3CC(=O)O2)(C)C)C)CC(=O)O
• InChI: InChI=1S/C18H28O5/c1-15(2)6-5-7-17(4)12(15)10-14(21)22-18(17)9-8-16(3,23-18)11-13(19)20/h12H,5-11H2,1-4H3,(H,19,20)/t12-,16-,17-,18-/m0/s1
• InChI Key: DCLCKUFBVFESAH-JUKXBJQTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₅
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.19367399 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.71%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.65%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.33%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.11%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	83.72%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.72%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.72%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.24%	86.33%

Plants that contains it

• Grindelia hirsutula

Cross-Links

• PubChem: 14430850
• LOTUS: LTS0233123
• wikiData: Q104975571