Details of the Drug

General Information of Drug (ID: DM349AM)

Drug Name
HY-N0040
Synonyms
Ginsenoside C; Ginsenoside Rb2; Ginsenoside-Rb2; (20S)-ginsenoside Rb2; 11021-13-9; 20-[(6-O-a-L-arabinopyranosyl-ss-D-glucopyranosyl)oxy]-12ss-hydroxydammar-24-en-3ss-yl 2-O-ss-D-glucopyranosyl-ss-D-glucopyranoside; CHEBI:77152; CHEMBL449303; EINECS 234-251-4; HY-N0040; N219O0L31C; NSC 308878; UNII-N219O0L31C; beta-D-Glucopyranoside, (3-beta,12-beta)-20-((6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1079.3
Logarithm of the Partition Coefficient (xlogp) 0.3
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 14
Hydrogen Bond Acceptor Count (hbondacc) 22
Chemical Identifiers
Formula
C53H90O22
IUPAC Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C
InChI
InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1
InChIKey
NODILNFGTFIURN-GZPRDHCNSA-N
Cross-matching ID
PubChem CID
6917976
ChEBI ID
CHEMBL449303
CAS Number
11021-13-9
UNII
N219O0L31C
DrugBank ID
DB06748
INTEDE ID
DR2140
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Beta-glucosidase (bglA) DEUQTKA A0A249DCH3_LACRH Substrate [1]
Beta-glucosidase (bglA) DEUO7V8 A0A509DD13_9STRE Substrate [2]
Beta-glucosidase (bglA) DE4LKZ9 A0A3D1ZWL4_9BIFI Substrate [2]
Beta-glucosidase (bglA) DEM6GYO A0A351PC96_9FIRM Substrate [2]
Beta-glucosidase (bglA) DERPJZ6 A0A4Q4LS82_BIFAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Fermentation of protopanaxadiol type ginsenosides (PD) with probiotic Bifidobacterium lactis and Lactobacillus rhamnosus. Appl Microbiol Biotechnol. 2017 Jul;101(13):5427-5437.
2 Constitutive beta-glucosidases hydrolyzing ginsenoside Rb1 and Rb2 from human intestinal bacteria. Biol Pharm Bull. 2000 Dec;23(12):1481-5.