Xylobovide

Details

• Internal ID: 1b981e10-0fab-457a-93a0-4482e80a96e9
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione
• SMILES (Canonical): CCC1C2C(C(=C)C(=O)O2)C(=O)O1
• SMILES (Isomeric): CC[C@@H]1[C@H]2[C@H](C(=C)C(=O)O2)C(=O)O1
• InChI: InChI=1S/C9H10O4/c1-3-5-7-6(9(11)12-5)4(2)8(10)13-7/h5-7H,2-3H2,1H3/t5-,6+,7+/m1/s1
• InChI Key: BHRJNZZWSGMQLJ-VQVTYTSYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₄
• Molecular Weight: 182.17 g/mol
• Exact Mass: 182.05790880 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.10

Synonyms

• (3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo(3,4-b)furan-2,4-dione
• (3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione
• RefChem:195508
• C9H10O4
• SCHEMBL31079471
• CHEBI:204077
• (3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-uro[3,4-b]uran-2,4-dione

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.12%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.20%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.67%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	80.09%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10583566
• LOTUS: LTS0217939
• wikiData: Q77383554