[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-amino-3-(1H-indol-3-yl)propanoate

Details

• Internal ID: 1a0b3f56-e263-4e39-8489-9e3e5be63c67
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters > Alpha-amino acyl ester of carbohydrates
• IUPAC Name: [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-amino-3-(1H-indol-3-yl)propanoate
• SMILES (Canonical): C1=CC=C2C(=C1)C(=CN2)CC(C(=O)OC3C(C(C(OC3OC4(C(C(C(O4)CO)O)O)CO)CO)O)O)N
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=CN2)CC(C(=O)OC3C(C(C(OC3OC4(C(C(C(O4)CO)O)O)CO)CO)O)O)N
• InChI: InChI=1S/C23H32N2O12/c24-12(5-10-6-25-13-4-2-1-3-11(10)13)21(33)35-19-18(31)16(29)14(7-26)34-22(19)37-23(9-28)20(32)17(30)15(8-27)36-23/h1-4,6,12,14-20,22,25-32H,5,7-9,24H2
• InChI Key: RNRMDYABXOHXNO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂N₂O₁₂
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.19552446 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: -2.10

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	99.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.07%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.84%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.80%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.56%	94.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.18%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.69%	83.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.43%	94.23%
CHEMBL2581	P07339	Cathepsin D	87.96%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.27%	89.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.25%	94.08%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.90%	92.62%
CHEMBL2996	Q05655	Protein kinase C delta	86.83%	97.79%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.29%	88.56%
CHEMBL1937	Q92769	Histone deacetylase 2	85.14%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	84.53%	94.73%
CHEMBL299	P17252	Protein kinase C alpha	84.31%	98.03%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.62%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.88%	91.19%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.12%	95.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.97%	95.83%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.67%	97.53%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.57%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.23%	99.17%

Plants that contains it

• Ipomoea batatas

Cross-Links

• PubChem: 73122948
• LOTUS: LTS0241467
• wikiData: Q105241790