Details of the Drug

General Information of Drug (ID: DMJT1E5)

Drug Name
Scutellarin
Synonyms
Scutellarin; Breviscapin; Scutellarein-7-glucuronide; Scutellarin B; Breviscapine; Scutellarein-7beta-D-glucuronide; Scutellarein 7-beta-D-glucuronide; Scutellarein-7beta-D-glucuronoside; Scutellarein-7-O-beta-D-glucuronide; UNII-16IGP0ML9A; Scutellarein 7-b-D-glucuronide; Scutellarein 7-O-beta-D-glucuronide; 16IGP0ML9A; SCUTELLAREIN 7-O-GLUCURONIDE; beta-D-Glucopyranosiduronic acid, 5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
2		 Molecular Weight 462.4
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 4
Hydrogen Bond Donor Count 7
Hydrogen Bond Acceptor Count 12
Chemical Identifiers
Formula
C21H18O12
IUPAC Name
(2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Canonical SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O
InChI
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
InChIKey
DJSISFGPUUYILV-ZFORQUDYSA-N
Cross-matching ID
PubChem CID
185617
ChEBI ID
CHEMBL61278
CAS Number
27740-01-8
VARIDT ID
DR01640
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Multidrug resistance-associated protein 3 (ABCC3) DTQ3ZHF MRP3_HUMAN Substrate [1]
Multidrug resistance-associated protein 2 (ABCC2) DTFI42L MRP2_HUMAN Substrate [1]
Organic anion transporting polypeptide 2B1 (SLCO2B1) DTPFTEQ SO2B1_HUMAN Substrate [1]
Breast cancer resistance protein (ABCG2) DTI7UX6 ABCG2_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Phospholipase A2, membrane associated (PLA2G2A) OT1NY7BF PA2GA_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Mechanistic studies on the absorption and disposition of scutellarin in humans: selective OATP2B1-mediated hepatic uptake is a likely key determinant for its unique pharmacokinetic characteristics. Drug Metab Dispos. 2012 Oct;40(10):2009-20.
2 Effects of flavonoids on Naja naja and human recombinant synovial phospholipases A2 and inflammatory responses in mice. Life Sci. 1994;54(20):PL333-8. doi: 10.1016/0024-3205(94)90021-3.