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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
Nih Violation True
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp -12.2
Is Pains False
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
Brenk Violation True
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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