Details of the Drug

General Information of Drug (ID: DMES9Q2)

Drug Name
Ginsenoside Rc
Synonyms
Ginsenoside Rc; Panaxoside RC; ginsenoside-Rc; 0K83B0L786; 11021-14-0; 20-((6-O-alpha-L-Arabinofuranosyl-beta-D-glucopyranosyl)oxy)-12beta-hydroxydammar-24-en-3beta-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside; 20-[(6-O-a-L-arabinofuranosyl-ss-D-glucopyranosyl)oxy]-12ss-hydroxydammar-24-en-3ss-yl 2-O-ss-D-glucopyranosyl-ss-D-glucopyranoside; AB0029025; AKOS037514670; AS-56539; BRN 1677618; CHEBI:77154; CHEMBL451702; CS-3837; EINECS 234-253-5; HY-N0042; MFCD00133368; NCGC00485983-01; NSC 310104; UNII-0K83B0L786; s9266
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1079.3
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 16
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)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)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(O8)CO)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)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(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
JDCPEKQWFDWQLI-LUQKBWBOSA-N
Cross-matching ID
PubChem CID
12855889
ChEBI ID
CHEMBL77154
CAS Number
11021-14-0
INTEDE ID
DR2677
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP 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-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Beta-glucosidase (bglA) DEUQTKA A0A249DCH3_LACRH Substrate [1]
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.