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(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 46185851

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Compound Synonyms CHEMBL1076882
Topological Polar Surface Area 377.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 76.0
Isotope Atom Count 0.0
Molecular Complexity 1980.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 30.0
Uniprot Id n.a.
Iupac Name (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -1.2
Molecular Formula C53H90O23
Prediction Swissadme 0.0
Inchi Key DZZAPBJVHFAWGS-RCPZREKHSA-N
Fcsp3 0.9622641509433962
Logs -2.521
Rotatable Bond Count 15.0
Logd 1.407
Compound Name (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1094.59
Formal Charge 0.0
Monoisotopic Mass 1094.59
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1095.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Esol -4.891036000000003
Inchi InChI=1S/C53H90O23/c1-22(2)10-9-13-53(8,76-48-41(67)37(63)35(61)29(73-48)21-70-45-39(65)33(59)26(58)20-69-45)23-11-14-52(7)32(23)24(56)16-31-50(5)17-25(57)44(49(3,4)30(50)12-15-51(31,52)6)75-47-42(68)38(64)43(28(19-55)72-47)74-46-40(66)36(62)34(60)27(18-54)71-46/h10,23-48,54-68H,9,11-21H2,1-8H3/t23-,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(=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(C[C@H]([C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)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 Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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