(2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 07ba7a04-4d4d-4bbb-bb9b-669e4977a99b
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): COC1C(C(C(C(O1)OC2=C(C=C(C=C2)C3C4COC(C4CO3)C5=CC(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)OC)OC)O)O)O
• SMILES (Isomeric): CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC)OC)O)O)O
• InChI: InChI=1S/C32H42O16/c1-40-19-8-13(4-6-17(19)45-31-26(38)23(35)22(34)21(10-33)47-31)28-15-11-44-29(16(15)12-43-28)14-5-7-18(20(9-14)41-2)46-32-27(39)24(36)25(37)30(42-3)48-32/h4-9,15-16,21-39H,10-12H2,1-3H3/t15-,16-,21+,22+,23-,24-,25-,26+,27+,28+,29+,30-,31+,32+/m0/s1
• InChI Key: DPJGADMLARFYCD-JZCDLKBQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₁₆
• Molecular Weight: 682.70 g/mol
• Exact Mass: 682.24728525 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: -1.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.93%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.14%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.18%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.20%	92.94%
CHEMBL2581	P07339	Cathepsin D	90.05%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.57%	89.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.68%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.50%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.32%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.31%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.07%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.82%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.75%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.32%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.80%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.70%	92.62%
CHEMBL4208	P20618	Proteasome component C5	81.66%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.07%	95.89%

Plants that contains it

• Cratoxylum cochinchinense
• Eucommia ulmoides

Cross-Links

• PubChem: 163008974
• LOTUS: LTS0065575
• wikiData: Q105145948