This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

[(2S,3R,4S,5R,6R)-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-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (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,5R)-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-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: 44566574

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms CHEMBL504806
Topological Polar Surface Area 619.0
Hydrogen Bond Donor Count 22.0
Heavy Atom Count 115.0
Isotope Atom Count 0.0
Molecular Complexity 3350.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 43.0
Iupac Name [(2S,3R,4S,5R,6R)-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-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (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,5R)-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-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 -6.0
Molecular Formula C75H121NO39
Prediction Swissadme 0.0
Inchi Key SXSKSPKNZBYMKN-XBFMWSLVSA-N
Fcsp3 0.9466666666666668
Logs -2.071
Rotatable Bond Count 22.0
Logd 0.186
Compound Name [(2S,3R,4S,5R,6R)-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-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (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,5R)-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-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 1659.75
Formal Charge 0.0
Monoisotopic Mass 1659.75
Hydrogen Bond Acceptor Count 39.0
Molecular Weight 1660.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 43.0
Total Bond Stereocenter Count 0.0
Esol -4.8387182000000095
Inchi InChI=1S/C75H121NO39/c1-28(80)76-42-47(90)56(112-65-51(94)48(91)45(88)35(19-77)106-65)37(25-104-61-52(95)54(33(83)23-100-61)110-62-49(92)43(86)31(81)21-101-62)108-60(42)109-41-12-13-71(6)38(70(41,4)5)11-14-72(7)39(71)10-9-29-30-17-69(2,3)15-16-75(30,40(85)18-73(29,72)8)68(98)115-66-58(57(46(89)36(20-78)107-66)113-63-50(93)44(87)32(82)22-102-63)114-64-53(96)55(34(84)24-103-64)111-67-59(97)74(99,26-79)27-105-67/h9,30-67,77-79,81-97,99H,10-27H2,1-8H3,(H,76,80)/t30-,31+,32+,33-,34+,35+,36+,37+,38-,39+,40+,41-,42+,43-,44-,45+,46+,47+,48-,49+,50+,51+,52+,53+,54-,55-,56+,57-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,71-,72+,73+,74+,75+/m0/s1
Smiles CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(C[C@H]([C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)C)C)C)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
Nring 13.0
Defined Bond Stereocenter Count 0.0

  • 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:
Back to Browse   Back to Home