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Acemannan

PubChem CID: 72041

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Compound Synonyms Acemannan, Acemannanan, Acemananan, Acemannanum, alpha-D-Galacto-beta-D-mannan, (1-4),(1-6)-, acetate, Snow & Sun Sports Gel, Carrisyn, UNII-UZ29E6L2X8, 110042-95-0, UZ29E6L2X8, 115426-79-4, 115426-79-4 (free base), 110865-83-3, Acemannan [USAN:INN], acemanan, Cello gel, (2S,3S,4S,5S,6S)-6-[(2R,3R,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-5-acetamido-6 -[(2R,3R,4S,5S,6R)-4-acetylox, Acemannan (aloe vera), Acemannanum [INN-Latin], Acemananan [INN-Spanish], Aloe Vera Mucilage, Acemannan aloe vera (1300000 mw), Acemannan aloe vera (1400000 mw), ACEMANNAN (MART.), DTXCID1071616, SCHEMBL15532050, Carraklenz Wound & Skin Cleanser, DTXSID00149125, AKOS040750050, NS00126679, A802474, ALOE ACETYLATED MANNAN POLYSACCHARIDE 1300 KDA MW, (2S,3S,4R,5S,6S)-4-(acetyloxy)-3- {[(2R,3S,4R,5R,6R)-4-(acetyloxy)-5- {[(2R,3S,4R,5R,6R)-4-(acetyloxy)-3-hydroxy-6- (hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3R,4R,5S,6R)4-(acetyloxy)-6-{[(2R,3S,4R,5S,6R) -, (2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6R)-6-[(2R,3S,4R,5S,6R)-5-acetamido-6-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-[(2R,3R,4R,5S,6S)-4-acetyloxy-2-(hydroxymethyl)-6-methoxy-5-oxidanyl-oxan-3-yl]oxy-2-(hydroxymethyl)-5-oxidanyl-oxan-3-y, (2S,3S,4R,5S,6S)-6-[[(2R,3R,4R,5S,6R)-6-[[(2R,3S,4R,5S,6R)-5-acetamido-6-[[(2R,3R,4R,5S,6R)-4-acetyloxy-6-[[(2R,3R,4R,5S,6R)-4-acetyloxy-6-[[(2R,3R,4R,5S,6S)-4-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxy-3-oxanyl]oxy]-5-hydroxy-2-(hydroxymethyl)-3-oxa
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 714.0
Hydrogen Bond Donor Count 16.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC(CC6CCC(CC7CCC(CC8CCCCC8)CC7)CC6)CC5)CC4)CC3)CC2)CC1
Np Classifier Class Polysaccharides
Deep Smiles OC[C@H]O[C@H]O[C@@H][C@@H]CO))O[C@@H][C@H][C@H]6OC=O)C))))O))O[C@@H][C@@H]CO))O[C@@H][C@H][C@H]6OC=O)C))))O))O[C@@H][C@@H]CO))O[C@@H][C@H][C@H]6OC=O)C))))O))OC)))))))))))))))))[C@H][C@H][C@@H]6O[C@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))OC=O)C))))O[C@H]O[C@H]C=O)[O-]))[C@H][C@@H][C@@H]6O))OC=O)C))))O[C@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))OC=O)C))))O[C@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))OC=O)C))))OC)))))))))))))))))))))))O))NC=O)C
Heavy Atom Count 116.0
Classyfire Class Organooxygen compounds
Description Constituent of leaf juice of Aloe barbadensis. It is used in flavouring As noted from its structure, Acemannan is a mucopolysaccharide with mannoacetate as the monomer linked by ?-1,4- glycosidic linkages (3,6). This polymer is hydrophilic: 50 hydrogen bond acceptors, 19 hydrogen bond donors and logP of -3.27. Therefore, it?s permeability (and hence bioavailability) has been scored to be 1 according to Lipinsky?s rule of five (4).
Scaffold Graph Node Level C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCOC8)OC7)OC6)OC5)OC4)OC3)OC2)OC1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 3250.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 40.0
Iupac Name (2S,3S,4R,5S,6S)-6-[(2R,3R,4R,5S,6R)-6-[(2R,3S,4R,5S,6R)-5-acetamido-6-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-[(2R,3R,4R,5S,6S)-4-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-acetyloxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-acetyloxy-3-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-[(2R,3S,4R,5R,6R)-4-acetyloxy-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyoxane-2-carboxylate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp -12.2
Gsk 4 400 Rule False
Molecular Formula C66H100NO49-
Scaffold Graph Node Bond Level C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCC(OC8CCCOC8)OC7)OC6)OC5)OC4)OC3)OC2)OC1
Prediction Swissadme 0.0
Inchi Key XOYXESIZZFUVRD-UVSAJTFZSA-M
Fcsp3 0.8636363636363636
Logs -1.736
Rotatable Bond Count 38.0
Logd -1.806
Synonyms Acemannan [usan:inn], Acemannan hydrogel, Acemannanan, alpha-D-Galacto-beta-D-mannan, (1-4),(1-6)-, acetate, Carrisyn, Polymannoacetate, acemannan
Functional Groups CC(=O)NC, CC(=O)OC, CC(=O)[O-], CO, COC, CO[C@@H](C)OC, CO[C@H](C)OC, C[C@@H](OC)OC, C[C@H](OC)OC
Compound Name Acemannan
Prediction Hob Swissadme 0.0
Exact Mass 1690.54
Formal Charge -1.0
Monoisotopic Mass 1690.54
Hydrogen Bond Acceptor Count 49.0
Molecular Weight 1691.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 40.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol 0.11549919999999725
Inchi InChI=1S/C66H101NO49/c1-18(75)67-33-34(83)42(26(11-68)102-59(33)110-44-29(14-71)106-63(38(87)51(44)97-21(4)78)113-46-30(15-72)107-64(39(88)53(46)99-23(6)80)111-45-28(13-70)103-60(94-10)35(84)50(45)96-20(3)77)109-61-37(86)52(98-22(5)79)48(32(17-74)105-61)114-66-41(90)55(101-25(8)82)56(57(116-66)58(91)92)115-65-40(89)54(100-24(7)81)47(31(16-73)108-65)112-62-36(85)49(95-19(2)76)43(93-9)27(12-69)104-62/h26-57,59-66,68-74,83-90H,11-17H2,1-10H3,(H,67,75)(H,91,92)/p-1/t26-,27-,28-,29-,30-,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+,59-,60+,61-,62-,63-,64-,65-,66+/m1/s1
Smiles CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2OC(=O)C)O)O[C@@H]3[C@H](O[C@@H]([C@H]([C@H]3OC(=O)C)O)O[C@@H]4[C@H](O[C@@H]([C@H]([C@H]4OC(=O)C)O)OC)CO)CO)CO)CO)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)C(=O)[O-])O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)OC)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)OC(=O)C)O)O
Nring 8.0
Np Classifier Biosynthetic Pathway Carbohydrates
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Saccharides

  • 1. Outgoing r'ship FOUND_IN to/from Allium Ampeloprasum (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Allium Angulosum (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Allium Ascalonicum (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Allium Azureum (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Allium Carolinianum (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Allium Cepa (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Allium Chinense (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Allium Consanguineum (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Allium Fistulosum (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Allium Hookeri (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Allium Humile (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Allium Macleanii (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Allium Macrostemon (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Allium Monspessulanum (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Allium Neapolitanum (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Allium Nutans (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Allium Przewalskianum (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Allium Rhabdotum (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Allium Rosenorum (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Allium Schoenoprasum (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Allium Stipitatum (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Allium Stracheyi (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Allium Tuberosum (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Allium Ursinum (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Allium Victorialis (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Allium Wallichii (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Aloe Vera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10708884
  • 29. Outgoing r'ship FOUND_IN to/from Coriandrum Sativum (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Lepidium Sativum (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Pisum Sativum (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Triticum Sativum (Plant) Rel Props:Reference:
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