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Ginsenoside Rb3

PubChem CID: 12912363

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Compound Synonyms Ginsenoside Rb3, 68406-26-8, Ginsenoside-Rb3, W6V49A8FJQ, CHEBI:77153, UNII-W6V49A8FJQ, CHEMBL507688, Gypenoside IV, (3beta,12beta)-20-{[6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl]oxy}-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,12.BETA.)-3-((2-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)-12-HYDROXYDAMMAR-24-EN-20-YL 6-O-.BETA.-D-XYLOPYRANOSYL-, 3beta-[beta-D-glucopyranosyl-(1->2)-beta-D glucopyranosyloxy]-20-[beta-D-xylopyranosyl-(1->2)-beta-D glucopyranosyloxy]dammar-24-en-12beta-ol, alpha-D-Glucopyranoside, (3-beta,12-beta)-3-((2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-20-yl 6-O-beta-D-xylopyranosyl-, GinsenosideRb3, (3beta,12beta)-20-((6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyl)oxy)-12-hydroxydammar-24-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, 3beta-(beta-D-glucopyranosyl-(1->2)-beta-D glucopyranosyloxy)-20-(beta-D-xylopyranosyl-(1->2)-beta-D glucopyranosyloxy)dammar-24-en-12beta-ol, ss-D-Glucopyranoside, (3ss,12ss)-3-[(2-O-ss-D-glucopyranosyl-ss-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-20-yl 6-O-ss-D-xylopyranosyl-, Dammarane, ss-D-glucopyranoside deriv., (3ss,12ss)-3-[(2-O-ss-D-Glucopyranosyl-ss-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-20-yl 6-O-ss-D-xylopyranosyl-ss-D-glucopyranoside, Ginsenoside Rb3, Gypenoside IV, MFCD10566396, Ginsenoside Rb3 (Standard), HY-N0041R, DTXSID601317092, HY-N0041, BDBM50317540, Ginsenoside Rb3, analytical standard, s9208, AKOS037514669, CCG-270634, CS-3831, NCGC00485982-01, 1ST15593, Q27146709, BETA-D-GLUCOPYRANOSIDE, (3BETA,12BETA)-3-((2-O-BETA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSYL)OXY)-12-HYDROXYDAMMAR-24-EN-20-YL 6-O-BETA-D-XYLOPYRANOSYL-
Topological Polar Surface Area 357.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 75.0
Isotope Atom Count 0.0
Molecular Complexity 1950.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 29.0
Uniprot Id P11388, P11387
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,5R)-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
Prediction Hob 0.0
Xlogp 0.3
Molecular Formula C53H90O22
Prediction Swissadme 0.0
Inchi Key NODILNFGTFIURN-USYOXQFSSA-N
Fcsp3 0.9622641509433962
Logs -2.751
Rotatable Bond Count 15.0
Logd 2.349
Compound Name Ginsenoside Rb3
Prediction Hob Swissadme 0.0
Exact Mass 1078.59
Formal Charge 0.0
Monoisotopic Mass 1078.59
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1079.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -5.755742200000005
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
Smiles CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C
Nring 8.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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