(3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one

Details

• Internal ID: 3ec24fd0-d530-4924-95e2-d0aaff315c09
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (3aS,5R,7aR)-5-hydroxy-4,4,7a-trimethyl-3a,5-dihydro-3H-1-benzofuran-2-one
• SMILES (Canonical): CC1(C2CC(=O)OC2(C=CC1O)C)C
• SMILES (Isomeric): C[C@@]12C=C[C@H](C([C@@H]1CC(=O)O2)(C)C)O
• InChI: InChI=1S/C11H16O3/c1-10(2)7-6-9(13)14-11(7,3)5-4-8(10)12/h4-5,7-8,12H,6H2,1-3H3/t7-,8+,11+/m0/s1
• InChI Key: QMPUENMENUQYLB-VAOFZXAKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₃
• Molecular Weight: 196.24 g/mol
• Exact Mass: 196.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.10

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	94.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.24%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.13%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.25%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.57%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.22%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.00%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.59%	97.09%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 101192912
• LOTUS: LTS0215958
• wikiData: Q105224106