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[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

PubChem CID: 21638099

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Compound Synonyms CHEMBL504272
Topological Polar Surface Area 742.0
Hydrogen Bond Donor Count 25.0
Heavy Atom Count 150.0
Isotope Atom Count 0.0
Molecular Complexity 4650.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 55.0
Iupac Name [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob 0.0
Xlogp -2.5
Molecular Formula C102H162O48
Prediction Swissadme 0.0
Inchi Key LKBSJWFTPPMQGM-PCIKECTOSA-N
Fcsp3 0.8725490196078431
Logs -2.519
Rotatable Bond Count 37.0
Logd 1.165
Compound Name [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 2156.03
Formal Charge 0.0
Monoisotopic Mass 2155.02
Hydrogen Bond Acceptor Count 48.0
Molecular Weight 2156.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 55.0
Total Bond Stereocenter Count 2.0
Esol -9.20509399999999
Inchi InChI=1S/C102H162O48/c1-18-97(13,149-90-75(125)65(115)58(108)42(5)133-90)29-21-23-41(4)84(129)143-78-44(7)136-91(76(126)70(78)120)150-98(14,19-2)28-20-22-40(3)83(128)141-57-34-102(94(130)148-93-82(69(119)62(112)50(36-104)139-93)147-89-77(127)80(145-88-74(124)66(116)61(111)49(35-103)137-88)79(45(8)135-89)144-87-72(122)63(113)51(37-105)138-87)47(32-95(57,9)10)46-24-25-54-99(15)30-27-56(96(11,12)53(99)26-31-100(54,16)101(46,17)33-55(102)107)142-86-73(123)67(117)64(114)52(140-86)39-132-92-81(68(118)59(109)43(6)134-92)146-85-71(121)60(110)48(106)38-131-85/h18-19,22-24,42-45,47-82,85-93,103-127H,1-2,20-21,25-39H2,3-17H3/b40-22+,41-23+/t42-,43-,44-,45+,47+,48-,49-,50-,51+,52-,53+,54-,55-,56+,57+,58-,59+,60+,61-,62-,63+,64-,65+,66+,67+,68+,69+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80+,81-,82-,85+,86+,87+,88+,89+,90+,91+,92-,93+,97-,98-,99+,100-,101-,102-/m1/s1
Smiles C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\C)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)[C@@H]4CC3(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)O)O)O
Nring 14.0
Defined Bond Stereocenter Count 2.0

  • 1. Outgoing r'ship FOUND_IN to/from Albizia Adinocephala (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Albizia Amara (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Albizia Chinensis (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Albizia Gummifera (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Albizia Inundata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Albizia Lebbeck (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Albizia Lucidior (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Albizia Myriophylla (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Albizia Odoratissima (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Albizia Procera (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Albizia Saman (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Albizia Schimperana (Plant) Rel Props:Reference:
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