Murranofuran A

Details

• Internal ID: e87e728d-5c02-45b3-a9ae-f311394f0330
• Taxonomy: Organic acids and derivatives > Keto acids and derivatives > Beta-keto acids and derivatives
• IUPAC Name: methyl 2-[(2S,3S)-2-methoxy-3-(3-oxobutan-2-yl)-2,3-dihydrofuran-4-carbonyl]-2-methylbutanoate
• SMILES (Canonical): CCC(C)(C(=O)C1=COC(C1C(C)C(=O)C)OC)C(=O)OC
• SMILES (Isomeric): CCC(C)(C(=O)C1=CO[C@@H]([C@H]1C(C)C(=O)C)OC)C(=O)OC
• InChI: InChI=1S/C16H24O6/c1-7-16(4,15(19)21-6)13(18)11-8-22-14(20-5)12(11)9(2)10(3)17/h8-9,12,14H,7H2,1-6H3/t9?,12-,14-,16?/m0/s1
• InChI Key: BIKCTBNJNKMIAV-SVEZSEBRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₆
• Molecular Weight: 312.36 g/mol
• Exact Mass: 312.15728848 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 1.50

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.21%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.03%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.15%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	91.93%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.16%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.76%	99.17%
CHEMBL2581	P07339	Cathepsin D	85.34%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.11%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589662
• LOTUS: LTS0045064
• wikiData: Q104936563