Massonianoside D

Details

• Internal ID: c5bf069e-91e2-4bc3-8aea-023c470f8e36
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[4-[(2S,3R)-7-hydroxy-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)CCCO)O)CO)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)[C@@H]2[C@H](C3=C(O2)C(=CC(=C3)CCCO)O)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C25H32O11/c1-33-18-9-13(4-5-17(18)34-25-22(32)21(31)20(30)19(11-28)35-25)23-15(10-27)14-7-12(3-2-6-26)8-16(29)24(14)36-23/h4-5,7-9,15,19-23,25-32H,2-3,6,10-11H2,1H3/t15-,19+,20+,21-,22+,23+,25+/m0/s1
• InChI Key: FQDMAUIPHMDBJV-DJSGBOIRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₁₁
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.19446183 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: 0.00

Synonyms

• FS-8560
• 85115-04-4

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	99.22%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.43%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.18%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.29%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.00%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.22%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.94%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.64%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.72%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	87.34%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.02%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.95%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.13%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.05%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.91%	92.94%
CHEMBL2535	P11166	Glucose transporter	82.64%	98.75%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.00%	94.03%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.49%	96.00%

Plants that contains it

• Abies nephrolepis
• Juniperus communis var. depressa
• Keteleeria evelyniana
• Pseudotsuga menziesii

Cross-Links

• PubChem: 101165147
• LOTUS: LTS0066045
• wikiData: Q104999553