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Asiaticoside A

PubChem CID: 161823

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Compound Synonyms Madecassoside, 34540-22-2, ASIATICOSIDE A, [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate, Hydroxyasiaticoside, Madecassoside (Standard), SCHEMBL8816653, HY-N0568R, HY-N0568, AKOS032962019, CS-5832, LS-15484, DB-048641, NS00120452, [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Topological Polar Surface Area 335.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 68.0
Description Isolated from whole plants of Centella asiatica (Ji Xue Cao). Madecassoside is found in green vegetables.
Isotope Atom Count 0.0
Molecular Complexity 1860.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Prediction Hob 0.0
Class Prenol lipids
Xlogp -1.2
Superclass Lipids and lipid-like molecules
Subclass Terpene glycosides
Molecular Formula C48H78O20
Prediction Swissadme 0.0
Inchi Key BNMGUJRJUUDLHW-UHFFFAOYSA-N
Fcsp3 0.9375
Logs -1.856
Rotatable Bond Count 10.0
State Solid
Logd 0.766
Synonyms Asiaticoside A, Madecassoside, Asiaticoside a, 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Compound Name Asiaticoside A
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 974.509
Formal Charge 0.0
Monoisotopic Mass 974.509
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 975.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic heteropolycyclic compounds
Esol -4.444618400000005
Inchi InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3
Smiles CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O
Nring 8.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Triterpene saponins

  • 1. Outgoing r'ship FOUND_IN to/from Barringtonia Asiatica (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Berberis Asiatica (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Buddleja Asiatica (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Chomelia Asiatica (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Colubrina Asiatica (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Gmelina Asiatica (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Grewia Asiatica (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Leea Asiatica (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Malus Asiatica (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Plantago Asiatica (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Striga Asiatica (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Tarenna Asiatica (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Tetracera Asiatica (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Toddalia Asiatica (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Torenia Asiatica (Plant) Rel Props:Reference:
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