5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol

Details

• Internal ID: e1a7c7d0-8fc4-426e-806d-351e4a8ffa14
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: 5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-2-(hydroxymethyl)oxane-3,4-diol
• SMILES (Canonical): COC1=C(C=C2C(C(C(CC2=C1)CO)COC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(CO)O)O)C5=CC(=C(C=C5)O)OC)O
• SMILES (Isomeric): COC1=C(C=C2C(C(C(CC2=C1)CO)COC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(CO)O)O)C5=CC(=C(C=C5)O)OC)O
• InChI: InChI=1S/C31H42O15/c1-41-21-6-14(3-4-19(21)35)24-17-8-20(36)22(42-2)7-15(17)5-16(9-32)18(24)11-43-29-27(26(38)25(37)23(10-33)45-29)46-30-28(39)31(40,12-34)13-44-30/h3-4,6-8,16,18,23-30,32-40H,5,9-13H2,1-2H3
• InChI Key: YBUMLRJVGYOZOE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₁₅
• Molecular Weight: 654.70 g/mol
• Exact Mass: 654.25237063 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: -0.80

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	99.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.04%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.11%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.47%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.23%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.22%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.20%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.59%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.61%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.19%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.55%	89.00%
CHEMBL4208	P20618	Proteasome component C5	86.98%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.28%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.28%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.03%	96.00%
CHEMBL4581	P52732	Kinesin-like protein 1	84.78%	93.18%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.18%	97.36%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.30%	89.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.18%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.95%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.97%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.88%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.47%	95.83%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.22%	97.14%

Plants that contains it

• Breynia androgyna

Cross-Links

• PubChem: 85392621
• LOTUS: LTS0121725
• wikiData: Q105346062