Medicarpin 3-O-glucoside-6'-malonate

Details

• Internal ID: ac27ddd2-164a-4a52-9586-9fba325b92b8
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 3-[[(2R,3S,4S,5R,6S)-6-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES (Canonical): COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O
• SMILES (Isomeric): COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O
• InChI: InChI=1S/C25H26O12/c1-32-11-2-4-13-15-9-33-16-7-12(3-5-14(16)24(15)36-17(13)6-11)35-25-23(31)22(30)21(29)18(37-25)10-34-20(28)8-19(26)27/h2-7,15,18,21-25,29-31H,8-10H2,1H3,(H,26,27)/t15-,18+,21+,22-,23+,24-,25+/m0/s1
• InChI Key: BQAJKXKYTQTBDK-PCHDOLKHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₁₂
• Molecular Weight: 518.50 g/mol
• Exact Mass: 518.14242626 g/mol
• Topological Polar Surface Area (TPSA): 170.00 Ų
• XlogP: 0.50

Synonyms

• 6'-Malonyl-3-Glu Medicarpin
• CHEBI:80391
• DTXSID701103925
• Q27149416
• 131653-24-2
• 3-[[(2R,3S,4S,5R,6S)-6-[[(6aR,11aR)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• beta-D-Glucopyranoside, 6a,11a-dihydro-9-methoxy-6H-benzofuro[3,2-c][1]benzopyran-3-yl, 6-(hydrogen propanedioate), (6aR,11aR)-

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	98.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.21%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	94.73%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.37%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.45%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.27%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.05%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	91.01%	95.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.98%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.77%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.77%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.04%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.26%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.96%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.80%	95.89%
CHEMBL5028	O14672	ADAM10	83.30%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.99%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.82%	92.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.43%	86.92%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.35%	94.80%

Plants that contains it

• Maackia amurensis

Cross-Links

• PubChem: 23724665
• LOTUS: LTS0161487
• wikiData: Q27149416