3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(12S)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(20),2,4(8),9,13(18),14,16-heptaen-16-yl]oxy]oxan-2-yl]methoxy]propanoic acid

Details

• Internal ID: 90451627-4c6b-4704-b31b-5e1be457fb80
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids
• IUPAC Name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(12S)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(20),2,4(8),9,13(18),14,16-heptaen-16-yl]oxy]oxan-2-yl]methoxy]propanoic acid
• SMILES (Canonical): C1OC2=C(O1)C=C3C(=C2)C4=COC5=C(C4O3)C=CC(=C5)OC6C(C(C(C(O6)COC(=O)CC(=O)O)O)O)O
• SMILES (Isomeric): C1OC2=C(O1)C=C3C(=C2)C4=COC5=C([C@H]4O3)C=CC(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)CC(=O)O)O)O)O
• InChI: InChI=1S/C25H22O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,7,18,21-25,29-31H,6,8-9H2,(H,26,27)/t18-,21-,22+,23-,24-,25-/m1/s1
• InChI Key: LCMZSNMRKCDXRR-UJDYKWCVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₂O₁₃
• Molecular Weight: 530.40 g/mol
• Exact Mass: 530.10604075 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 0.20

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	97.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.90%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.61%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.28%	96.77%
CHEMBL2581	P07339	Cathepsin D	92.23%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	92.01%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.96%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.65%	86.33%
CHEMBL220	P22303	Acetylcholinesterase	89.30%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.25%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.46%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.67%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	87.35%	94.73%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.09%	96.61%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.21%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.75%	92.62%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.97%	85.31%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.13%	94.00%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	81.52%	81.29%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.85%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.58%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.20%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	80.05%	90.17%

Plants that contains it

• Maackia amurensis

Cross-Links

• PubChem: 163188204
• LOTUS: LTS0086276
• wikiData: Q105149911