(3aS,5R,9S,9aS,9bS)-9-hydroperoxy-5-methoxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2-one

Details

• Internal ID: bf0e931d-0b1f-4980-a726-e771aa44a583
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3aS,5R,9S,9aS,9bS)-9-hydroperoxy-5-methoxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2-one
• InChI: InChI=1S/C16H20O5/c1-8-10-5-6-16(3,21-18)13(10)14-11(7-12(8)19-4)9(2)15(17)20-14/h5-6,11-14,18H,2,7H2,1,3-4H3/t11-,12+,13-,14-,16-/m0/s1
• InChI Key: ZTOFAICWHMARSC-RGHULWKBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₅
• Molecular Weight: 292.33 g/mol
• Exact Mass: 292.13107373 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 0.80

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	95.57%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.93%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.82%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.50%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.38%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.29%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	91.29%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.15%	85.14%
CHEMBL4530	P00488	Coagulation factor XIII	84.06%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.59%	95.89%

Plants that contains it

• Ursinia nudicaulis

Cross-Links

• PubChem: 15161376
• LOTUS: LTS0074923
• wikiData: Q105383062