(4R,4aS)-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one

Details

• Internal ID: 1a4527de-59bb-4aaf-8b70-04e9c776fc00
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (4R,4aS)-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
• SMILES (Canonical): C=CC1COC=C2C1CCOC2=O
• SMILES (Isomeric): C=C[C@H]1COC=C2[C@H]1CCOC2=O
• InChI: InChI=1S/C10H12O3/c1-2-7-5-12-6-9-8(7)3-4-13-10(9)11/h2,6-8H,1,3-5H2/t7-,8-/m0/s1
• InChI Key: UOMUHNNOLZVNSH-YUMQZZPRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 1.20

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
CHEMBL3137262	O60341	LSD1/CoREST complex	92.94%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.27%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.04%	91.11%
CHEMBL4530	P00488	Coagulation factor XIII	85.63%	96.00%
CHEMBL2581	P07339	Cathepsin D	84.39%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.39%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.38%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.19%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.24%	95.89%

Plants that contains it

• Strychnos cathayensis

Cross-Links

• PubChem: 21593837
• LOTUS: LTS0151131
• wikiData: Q105276465