[(1R,6S,7R,7aR)-6-acetyloxy-4-(acetyloxymethyl)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate

Details

• Internal ID: 026de653-9d74-4cdf-aeeb-a2badf26eb73
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: [(1R,6S,7R,7aR)-6-acetyloxy-4-(acetyloxymethyl)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate
• InChI: InChI=1S/C19H24O8/c1-10(2)5-16(22)27-18-17-14(13(8-24-18)7-23-11(3)20)6-15(26-12(4)21)19(17)9-25-19/h6,8,10,15,17-18H,5,7,9H2,1-4H3/t15-,17-,18+,19+/m0/s1
• InChI Key: OZYPVATWXAXGPT-GDAAHCPNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₈
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.14711772 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 0.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.78%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.15%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.95%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.23%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.32%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.10%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.08%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	80.46%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	80.21%	91.19%

Plants that contains it

• Valeriana microphylla

Cross-Links

• PubChem: 162914435
• LOTUS: LTS0073172
• wikiData: Q105204260