2,6-Bis(3,4-dihydroxyphenyl)-3,7-dioxabicyclo[3.3.0]octane

Details

• Internal ID: f1d2d828-4d0b-4487-95a6-224ea80c7420
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans
• IUPAC Name: 4-[3-(3,4-dihydroxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]benzene-1,2-diol
• SMILES (Canonical): C1C2C(COC2C3=CC(=C(C=C3)O)O)C(O1)C4=CC(=C(C=C4)O)O
• SMILES (Isomeric): C1C2C(COC2C3=CC(=C(C=C3)O)O)C(O1)C4=CC(=C(C=C4)O)O
• InChI: InChI=1S/C18H18O6/c19-13-3-1-9(5-15(13)21)17-11-7-24-18(12(11)8-23-17)10-2-4-14(20)16(22)6-10/h1-6,11-12,17-22H,7-8H2
• InChI Key: OQSOTSIYXPYTRE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₆
• Molecular Weight: 330.30 g/mol
• Exact Mass: 330.11033829 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 1.60

Synonyms

• 2,6-bis(3,4-dihydroxyphenyl)-3,7-dioxabicyclo[3.3.0]octane

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	99.09%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.43%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.81%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.94%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.53%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.96%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.87%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.63%	92.94%

Plants that contains it

• Morinda citrifolia

Cross-Links

• PubChem: 23159123
• LOTUS: LTS0231564
• wikiData: Q105197198