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Floralginsenoside Tc

PubChem CID: 46224643

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Compound Synonyms Floralginsenoside Tc, CHEMBL583822, 1207640-62-7
Topological Polar Surface Area 407.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 78.0
Isotope Atom Count 0.0
Molecular Complexity 2020.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-hydroperoxy-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-6-en-2-yl]-6,12-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -2.5
Molecular Formula C53H90O25
Prediction Swissadme 0.0
Inchi Key OWFZFDMBILZALY-JKEQEFOKSA-N
Fcsp3 0.9622641509433962
Logs -2.545
Rotatable Bond Count 17.0
Logd 1.479
Compound Name Floralginsenoside Tc
Prediction Hob Swissadme 0.0
Exact Mass 1126.58
Formal Charge 0.0
Monoisotopic Mass 1126.58
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1127.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 31.0
Total Bond Stereocenter Count 0.0
Esol -4.132123600000005
Inchi InChI=1S/C53H90O25/c1-21(2)26(78-69)10-14-53(8,77-48-43(68)39(64)36(61)29(75-48)19-71-45-40(65)33(58)25(57)18-70-45)22-9-13-51(6)32(22)23(55)15-30-50(5)12-11-31(49(3,4)44(50)24(56)16-52(30,51)7)76-47-42(67)38(63)35(60)28(74-47)20-72-46-41(66)37(62)34(59)27(17-54)73-46/h22-48,54-69H,1,9-20H2,2-8H3/t22-,23+,24-,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(=C)C(CC[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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)O)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)OO
Nring 8.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Ginseng (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Panax Innovans (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Panax Japonicus (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Panax Notoginseng (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Panax Papyrifer (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Panax Pseudo (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Panax Pseudoginseng (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Panax Quinquefolius (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Panax Schinseng (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Panax Sikkimensis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Panax Spinosus (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Panax Stipuleanatus (Plant) Rel Props:Reference:
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