2-(Hydroxymethyl)-6-[4-[[4-(hydroxymethyl)-5-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl]-2-methoxyphenoxy]oxane-3,4,5-triol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	7fa5c670-c488-4212-9b70-67d21a700a0f
Taxonomy	Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name	2-(hydroxymethyl)-6-[4-[[4-(hydroxymethyl)-5-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl]-2-methoxyphenoxy]oxane-3,4,5-triol
SMILES (Canonical)	COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC5C(C(C(C(O5)CO)O)O)O
SMILES (Isomeric)	COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC5C(C(C(C(O5)CO)O)O)O
InChI	InChI=1S/C32H44O16/c1-42-20-8-14(3-5-18(20)45-31-28(40)26(38)24(36)22(11-34)47-31)7-16-13-44-30(17(16)10-33)15-4-6-19(21(9-15)43-2)46-32-29(41)27(39)25(37)23(12-35)48-32/h3-6,8-9,16-17,22-41H,7,10-13H2,1-2H3
InChI Key	PBLWZMSRSJTRHJ-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₃₂H₄₄O₁₆
Molecular Weight	684.70 g/mol
Exact Mass	684.26293531 g/mol
Topological Polar Surface Area (TPSA)	247.00 Å²
XlogP	-1.20

Synonyms

Top

There are no found synonyms.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.80%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.24%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.78%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.02%	98.95%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	91.86%	85.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.59%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.59%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.90%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.74%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.13%	92.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.12%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.13%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.90%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.83%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.11%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.97%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.33%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.02%	92.94%
CHEMBL4208	P20618	Proteasome component C5	82.80%	90.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.48%	89.44%
CHEMBL3401	O75469	Pregnane X receptor	81.11%	94.73%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.34%	97.33%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.