Gnemonol B

Details

• Internal ID: 449e9326-267e-458f-ad7a-d3c3669563c5
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
• SMILES (Canonical): C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=CC=C(C=C4)O)C5=CC(=C6C(C(OC6=C5)C7=CC=C(C=C7)O)C8=CC(=C9C(C(OC9=C8)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O)C5=CC(=C6[C@@H]([C@H](OC6=C5)C7=CC=C(C=C7)O)C8=CC(=C9[C@@H]([C@H](OC9=C8)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O)O)O
• InChI: InChI=1S/C56H42O12/c57-36-11-3-28(4-12-36)1-2-29-19-42(63)51-45(20-29)66-55(31-7-15-38(59)16-8-31)49(51)34-23-44(65)53-47(25-34)68-56(32-9-17-39(60)18-10-32)50(53)35-24-43(64)52-46(26-35)67-54(30-5-13-37(58)14-6-30)48(52)33-21-40(61)27-41(62)22-33/h1-27,48-50,54-65H/b2-1+/t48-,49-,50-,54+,55+,56+/m0/s1
• InChI Key: ZVULRZLKHBBDMD-UXGYSEAKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₄₂O₁₂
• Molecular Weight: 906.90 g/mol
• Exact Mass: 906.26762677 g/mol
• Topological Polar Surface Area (TPSA): 210.00 Ų
• XlogP: 10.00

Synonyms

• 462636-74-4
• 5-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
• AKOS040734896
• FS-7756

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	98.45%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.49%	91.49%
CHEMBL3194	P02766	Transthyretin	94.04%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.86%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.25%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	87.56%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.82%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.79%	93.99%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.94%	96.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.52%	89.67%

Plants that contains it

• Gnetum gnemon

Cross-Links

• PubChem: 16148652
• LOTUS: LTS0040199
• wikiData: Q105384666