5-[(3S,3aR,6S,6aR)-3-(3,4-dihydroxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]benzene-1,2,3-triol

Details

• Internal ID: 2243dbc9-f6ff-45e6-a9b6-cc0e2165ab9b
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans
• IUPAC Name: 5-[(3S,3aR,6S,6aR)-3-(3,4-dihydroxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]benzene-1,2,3-triol
• SMILES (Canonical): C1C2C(COC2C3=CC(=C(C(=C3)O)O)O)C(O1)C4=CC(=C(C=C4)O)O
• SMILES (Isomeric): C1[C@H]2[C@H](CO[C@@H]2C3=CC(=C(C(=C3)O)O)O)[C@H](O1)C4=CC(=C(C=C4)O)O
• InChI: InChI=1S/C18H18O7/c19-12-2-1-8(3-13(12)20)17-10-6-25-18(11(10)7-24-17)9-4-14(21)16(23)15(22)5-9/h1-5,10-11,17-23H,6-7H2/t10-,11-,17+,18+/m0/s1
• InChI Key: YUZGPDHHZODDAB-LSLOVBDISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₇
• Molecular Weight: 346.30 g/mol
• Exact Mass: 346.10525291 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 1.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.65%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.47%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.18%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.97%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.62%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.41%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.05%	89.00%
CHEMBL3438	Q05513	Protein kinase C zeta	83.92%	88.48%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.09%	92.94%
CHEMBL3194	P02766	Transthyretin	80.86%	90.71%

Plants that contains it

• Syzygium cumini

Cross-Links

• PubChem: 162878411
• LOTUS: LTS0062275
• wikiData: Q105365106