(3R,3aS,6aS)-3-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one

Details

• Internal ID: 6a5f88c5-88a2-4641-b206-5e96d02407f3
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: (3R,3aS,6aS)-3-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one
• SMILES (Canonical): COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O)OC)C4C5COC(=O)C5CO4
• SMILES (Isomeric): COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)OC)[C@H]4[C@@H]5COC(=O)[C@@H]5CO4
• InChI: InChI=1S/C25H34O15/c1-33-13-3-10(18-11-6-36-22(31)12(11)7-35-18)4-14(34-2)19(13)39-23-20(17(29)16(28)15(5-26)38-23)40-24-21(30)25(32,8-27)9-37-24/h3-4,11-12,15-18,20-21,23-24,26-30,32H,5-9H2,1-2H3/t11-,12-,15-,16-,17+,18+,20-,21+,23+,24+,25-/m1/s1
• InChI Key: GSCMIJSOKLPTFF-XORKFDJXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₁₅
• Molecular Weight: 574.50 g/mol
• Exact Mass: 574.18977037 g/mol
• Topological Polar Surface Area (TPSA): 212.00 Ų
• XlogP: -2.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.84%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.33%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.66%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.92%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.73%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.37%	94.00%
CHEMBL4302	P08183	P-glycoprotein 1	92.91%	92.98%
CHEMBL226	P30542	Adenosine A1 receptor	92.88%	95.93%
CHEMBL2581	P07339	Cathepsin D	91.92%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.59%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.13%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.07%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.70%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.52%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.81%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.12%	95.89%
CHEMBL220	P22303	Acetylcholinesterase	84.22%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.16%	99.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.12%	95.83%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.80%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.79%	97.36%
CHEMBL4581	P52732	Kinesin-like protein 1	80.46%	93.18%

Plants that contains it

• Albizia julibrissin

Cross-Links

• PubChem: 101615541
• LOTUS: LTS0125535
• wikiData: Q105017033