3,6-bis(3,4-dihydroxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one

Details

• Internal ID: f6f73d2d-8d67-43cc-bb2d-2aaab26a3208
• Taxonomy: Lignans, neolignans and related compounds > Lignan lactones
• IUPAC Name: 3,6-bis(3,4-dihydroxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
• SMILES (Canonical): C1C2C(C(O1)C3=CC(=C(C=C3)O)O)C(=O)OC2C4=CC(=C(C=C4)O)O
• SMILES (Isomeric): C1C2C(C(O1)C3=CC(=C(C=C3)O)O)C(=O)OC2C4=CC(=C(C=C4)O)O
• InChI: InChI=1S/C18H16O7/c19-11-3-1-8(5-13(11)21)16-10-7-24-17(15(10)18(23)25-16)9-2-4-12(20)14(22)6-9/h1-6,10,15-17,19-22H,7H2
• InChI Key: DFZNKMAEHVZMHR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₇
• Molecular Weight: 344.30 g/mol
• Exact Mass: 344.08960285 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 1.40

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
CHEMBL1951	P21397	Monoamine oxidase A	99.33%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.01%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.29%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.56%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.76%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.50%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.07%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.78%	99.23%

Plants that contains it

• Morinda citrifolia

Cross-Links

• PubChem: 73307216
• LOTUS: LTS0077289
• wikiData: Q105008478