1-[(1S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydroisochromen-3-yl]ethanone

Details

• Internal ID: b021da0b-1288-49d0-9032-a2f8ca9dfb77
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 1-[(1S,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydroisochromen-3-yl]ethanone
• InChI: InChI=1S/C20H28O4/c1-14(21)16-12-17-18(2,3)8-5-9-19(17,4)20(22,24-16)10-6-15-7-11-23-13-15/h7,11-13,17,22H,5-6,8-10H2,1-4H3/t17-,19-,20-/m0/s1
• InChI Key: WSSCNWKOTDHBCG-IHPCNDPISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 4.20

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.26%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.22%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.23%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.19%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.62%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.12%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.36%	89.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.86%	94.00%

Plants that contains it

• Galeopsis angustifolia

Cross-Links

• PubChem: 162857796
• LOTUS: LTS0096664
• wikiData: Q105312062