Details of the Drug

General Information of Drug (ID: DMZHWPG)

Drug Name

ASTRAGALIN

Synonyms

Astragalin; 480-10-4; Astragaline; kaempferol-3-glucoside; Kaempferol 3-O-glucoside; Kaempferol 3-glucoside; Kaempferol-3-O-glucoside; asragalin; Kaempferol-3-beta-monoglucoside; Kaempferol-3-D-glucoside; Kaempferol-3-beta-glucopyranoside; UNII-APM8UQ3Z9O; 3,4',5,7-Tetrahydroxyflavone-3-glucoside; Kaempferol 3-O-beta-D-glucopyranoside; 3-Glucosylkaempferol; Kaempferol 3-O-beta-D-glucoside; APM8UQ3Z9O; 4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-; CHEMBL233930; CHEBI:30200

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

448.4

Logarithm of the Partition Coefficient (xlogp)

0.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C21H20O11
IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Canonical SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
InChIKey: JPUKWEQWGBDDQB-QSOFNFLRSA-N

Cross-matching ID

PubChem CID: 5282102
ChEBI ID: CHEBI:30200
CAS Number: 480-10-4
TTD ID: D08BFU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aldose reductase (AKR1B1)	TTFBNVI	ALDR_HUMAN	Inhibitor	[2]
Angiotensin-converting enzyme (ACE)	TTL69WB	ACE_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Angiotensin-converting enzyme (ACE)	DTT	SLC33A1	2.62E-01	-0.01	-0.06

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Inhibitory effects of various flavonoids isolated from leaves of persimmon on angiotensin-converting enzyme activity. J Nat Prod. 1987 Jul-Aug;50(4):680-3.
2	Erigeroflavanone, a flavanone derivative from the flowers of Erigeron annuus with protein glycation and aldose reductase inhibitory activity. J Nat Prod. 2008 Apr;71(4):713-5.