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[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxyoxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-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: 44566576

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Compound Synonyms CHEMBL510401
Topological Polar Surface Area 677.0
Hydrogen Bond Donor Count 21.0
Heavy Atom Count 141.0
Isotope Atom Count 0.0
Molecular Complexity 4370.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 45.0
Iupac Name [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxyoxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-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 C96H143NO44
Prediction Swissadme 0.0
Inchi Key QGRBYADWKWKVRA-OYYMBGRASA-N
Fcsp3 0.8020833333333334
Logs -2.463
Rotatable Bond Count 35.0
Logd 0.722
Compound Name [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxyoxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-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 2014.9
Formal Charge 0.0
Monoisotopic Mass 2013.9
Hydrogen Bond Acceptor Count 44.0
Molecular Weight 2015.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 45.0
Total Bond Stereocenter Count 2.0
Esol -8.713599961702128
Inchi InChI=1S/C96H143NO44/c1-13-91(9,121)27-17-18-42(2)79(119)135-73-51(105)37-127-85(76(73)134-60(108)24-21-45-19-15-14-16-20-45)139-75-64(111)53(38-123-44(4)101)131-86(77(75)140-83-70(117)72(50(104)36-126-83)137-87-78(118)95(122,40-99)41-129-87)141-88(120)96-32-57(106)89(5,6)30-47(96)46-22-23-56-92(10)28-26-59(90(7,8)55(92)25-29-93(56,11)94(46,12)31-58(96)107)133-80-61(97-43(3)100)65(112)74(138-84-68(115)66(113)63(110)52(33-98)130-84)54(132-80)39-128-81-69(116)71(49(103)35-124-81)136-82-67(114)62(109)48(102)34-125-82/h13-16,18-22,24,47-59,61-78,80-87,98-99,102-107,109-118,121-122H,1,17,23,25-41H2,2-12H3,(H,97,100)/b24-21+,42-18+/t47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58+,59-,61+,62-,63+,64+,65+,66-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78-,80-,81-,82-,83-,84-,85-,86-,87-,91+,92-,93+,94+,95+,96+/m0/s1
Smiles C/C(=C\CC[C@@](C)(C=C)O)/C(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1OC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)OC(=O)[C@]67C[C@@H](C(C[C@H]6C8=CC[C@@H]9[C@]1(CC[C@@H](C([C@@H]1CC[C@]9([C@@]8(C[C@H]7O)C)C)(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)C)(C)C)O)COC(=O)C)O)O
Nring 14.0
Defined Bond Stereocenter Count 2.0

  • 1. Outgoing r'ship FOUND_IN to/from Aloe Africana (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Antiaris Africana (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Canavalia Africana (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Entada Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Entada Gigas (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Entada Phaseoloides (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Entada Polystachya (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Entada Pursaetha (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Entada Rheedei (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Entada Rheedii (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Entada Scandens (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Galenia Africana (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Kigelia Africana (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Kiggelaria Africana (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Mammea Africana (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Myrsine Africana (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Prosopis Africana (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Prunus Africana (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Quassia Africana (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Uncaria Africana (Plant) Rel Props:Reference:
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