Speciosin A

Details

• Internal ID: b85ff8fa-c7de-437f-887a-07d40b8c6f9f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1R,5S,6R)-1-but-3-en-1-ynyl-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
• InChI: InChI=1S/C10H8O3/c1-2-3-6-10-8(12)5-4-7(11)9(10)13-10/h2,4-5,7,9,11H,1H2/t7-,9+,10-/m0/s1
• InChI Key: AXIMRAFIBNWUDM-SFGNSQDASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈O₃
• Molecular Weight: 176.17 g/mol
• Exact Mass: 176.047344113 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 0.30

Synonyms

• (1R,5S,6R)-1-but-3-en-1-ynyl-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
• (1R,5S,6R)-1-but-3-en-1-ynyl-5-hydroxy-7-oxabicyclo(4.1.0)hept-3-en-2-one
• RefChem:184557
• 1174193-42-0
• CHEBI:214728

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	95.35%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.68%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.34%	94.73%
CHEMBL2581	P07339	Cathepsin D	83.13%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.70%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.01%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.27%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44255063
• LOTUS: LTS0080646
• wikiData: Q77497296