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Ginsenoside F3

PubChem CID: 46887678

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Compound Synonyms Ginsenoside F3, 62025-50-7, Ginsenoside-F3, (2S,3R,4S,5S,6R)-2-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol, CHEMBL1095004, (2S,3R,4S,5S,6R)-2-((2S)-6-methyl-2-((3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)hept-5-en-2-yl)oxy-6-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxane-3,4,5-triol, GINSENOSIDEF3, CHEBI:176315, DTXSID701317419, HY-N0600, BDBM50317544, AKOS027251121, FG73883, DA-73725, MS-31397, CS-0009606, (2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1S,3AR,3BR,5S,5AR,7S,9AR,9BR,11R,11AR)-5,7,11-TRIHYDROXY-3A,3B,6,6,9A-PENTAMETHYL-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-1-YL]-6-METHYLHEPT-5-EN-2-YL]OXY}-6-({[(2S,3R,4S,5S)-3,4,5-TRIHYDROXYOXAN-2-YL]OXY}METHYL)OXANE-3,4,5-TRIOL
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 219.0
Hydrogen Bond Donor Count 9.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CCC2CCCC(CCC3CCC4C3CCC3C5CCCCC5CCC43)C2)CC1
Np Classifier Class Dammarane and Protostane triterpenoids
Deep Smiles CC=CCC[C@@][C@H]CC[C@@][C@@H]5[C@H]O)C[C@H][C@@]6C)C[C@@H][C@@H][C@]6C)CC[C@@H]C6C)C))O))))))O))))))))C)))))O[C@@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))C)))))C
Heavy Atom Count 54.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 1360.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 20.0
Uniprot Id P11388, P11387
Iupac Name (2S,3R,4S,5S,6R)-2-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.2
Gsk 4 400 Rule False
Molecular Formula C41H70O13
Scaffold Graph Node Bond Level C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1
Prediction Swissadme 0.0
Inchi Key HJRVLGWTJSLQIG-ABNMXWHVSA-N
Silicos It Class Soluble
Fcsp3 0.951219512195122
Logs -3.486
Rotatable Bond Count 9.0
Logd 3.759
Synonyms ginsenoside f3
Esol Class Moderately soluble
Functional Groups CC=C(C)C, CO, CO[C@@H](C)OC
Compound Name Ginsenoside F3
Prediction Hob Swissadme 0.0
Exact Mass 770.482
Formal Charge 0.0
Monoisotopic Mass 770.482
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 771.0
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.399587600000004
Inchi InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,38+,39+,40+,41-/m0/s1
Smiles CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O)O)C
Nring 6.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Euonymus Japonicus (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Ginseng (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Humulus Japonicus (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Isodon Japonicus (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Leonurus Japonicus (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Ligustrum Japonicus (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Lotus Japonicus (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Mallotus Japonicus (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Ophiopogon Japonicus (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Orostachys Japonicus (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Panax Innovans (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Panax Notoginseng (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Panax Papyrifer (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Panax Pseudo (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Panax Pseudoginseng (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Panax Schinseng (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Panax Sikkimensis (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Panax Spinosus (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Panax Stipuleanatus (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Petasites Japonicus (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Ranunculus Japonicus (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Rumex Japonicus (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Styrax Japonicus (Plant) Rel Props:Reference:
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