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

Details

• Internal ID: 30966467-2f11-4df0-8a28-1ef8abc6a09b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [4-(acetyloxymethyl)-1-(3-acetyloxy-3-methylbutanoyl)oxyspiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate
• InChI: InChI=1S/C26H34O12/c1-14(27)32-11-17-12-33-23(36-21(31)10-25(6,7)38-16(3)29)22-18(17)8-19(26(22)13-34-26)35-20(30)9-24(4,5)37-15(2)28/h8,12,19,22-23H,9-11,13H2,1-7H3
• InChI Key: QNDLGCSMZUBKMI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₁₂
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.20502652 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: 0.10

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	97.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.93%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.18%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.14%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.92%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	81.12%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.51%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.27%	89.34%

Plants that contains it

• Valeriana pulvinata

Cross-Links

• PubChem: 162879625
• LOTUS: LTS0047118
• wikiData: Q105224342