(6R,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one

Details

• Internal ID: 8225c009-30fe-4e37-b336-723019f47b32
• Taxonomy: Organoheterocyclic compounds > Isobenzofurans
• IUPAC Name: (6R,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
• SMILES (Canonical): CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1
• SMILES (Isomeric): CCCC=C1C2=C([C@@H]([C@@H](CC2)O)O)C(=O)O1
• InChI: InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/t8-,11-/m1/s1
• InChI Key: DQNGMIQSXNGHOA-LDYMZIIASA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.50

Synonyms

• 94596-27-7

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
CHEMBL2581	P07339	Cathepsin D	96.80%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.70%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.67%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.58%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.18%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.77%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.45%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.81%	92.62%

Plants that contains it

• Angelica acutiloba
• Angelica sinensis
• Conioselinum anthriscoides
• Levisticum officinale

Cross-Links

• PubChem: 131874235
• LOTUS: LTS0191757
• wikiData: Q105157333