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Bacoside A3

PubChem CID: 91827005

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Compound Synonyms Bacoside A3, 157408-08-7, Bacoside a3(p), UNII-1S862DJ73F, 1S862DJ73F, BACOSIDE A3 [USP-RS], (3beta,16beta,23R)-16,23:16,30-Diepoxy-20-hydroxydammar-24-en-3-yl O-alpha-L-arabinofuranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-beta-D-Glucopyranoside, 3-beta-((O-beta-D-Glucopyranosyl(1-3)-O-(alpha-L-arabinofuranosyl(1-2))-O-beta-D-glucopyranosyl)oxy)jujubogenin, BACOSIDE A3 (CONSTITUENT OF BACOPA) [DSC], BACOSIDE A3 (USP-RS), (3.BETA.,16.BETA.,17.ALPHA.,23R)-20-HYDROXY-16,23:16,30-DIEPOXYDAMMAR-24-EN-3-YL .ALPHA.-L-ARABINOFURANOSYL-(1->2)-(.BETA.-D-GLUCOPYRANOSYL-(1->3))-.BETA.-D-GLUCOPYRANOSIDE, beta-D-Glucopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-yl O-alpha-L-arabinofuranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-, (3?,16?,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-?-L-arabinofuranosyl-(1?2)-O-[?-D-glucopyranosyl-(1?3)]-?-D-glucopyranoside,, Bacoside A3 (Standard), GTPL13094, HY-N5064R, Bacoside A3, analytical standard, CHEBI:184025, DTXSID701318255, HGA40808, HY-N5064, AKOS040760290, DA-71273, MS-31734, BACOSIDE A3 (CONSTITUENT OF BACOPA), CS-0032257, Q27252831, Bacoside A3, United States Pharmacopeia (USP) Reference Standard, (3BETA,16BETA,17ALPHA,23R)-20-HYDROXY-16,23:16,30-DIEPOXYDAMMAR-24-EN-3-YL ALPHA-L-ARABINOFURANOSYL-(1->2)-(BETA-D-GLUCOPYRANOSYL-(1->3))-BETA-D-GLUCOPYRANOSIDE
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 276.0
Hydrogen Bond Donor Count 10.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC67CCC54C7)C3)C2CC2CCCC2)CC1
Np Classifier Class Dammarane and Protostane triterpenoids, Lanostane, Tirucallane and Euphane triterpenoids
Deep Smiles OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@]C5)[C@@H]6[C@@]C)O)C[C@@H]O6)C=CC)C)))))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H][C@@H][C@H]5O))O))CO
Heavy Atom Count 65.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCO2)OC1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1770.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.1
Gsk 4 400 Rule False
Molecular Formula C47H76O18
Scaffold Graph Node Bond Level C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCO2)OC1
Prediction Swissadme 0.0
Inchi Key CDEVGTJBRPBOPH-INTDMYAHSA-N
Fcsp3 0.9574468085106383
Logs -3.393
Rotatable Bond Count 10.0
Logd 2.317
Synonyms bacogenin a3, bacoside a3
Functional Groups CC(C)=CC, CO, CO[C@@H](C)OC, CO[C@H](C)OC, CO[C@](C)(C)OC
Compound Name Bacoside A3
Prediction Hob Swissadme 0.0
Exact Mass 928.503
Formal Charge 0.0
Monoisotopic Mass 928.503
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 929.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -6.269763400000005
Inchi InChI=1S/C47H76O18/c1-21(2)14-22-15-45(7,57)38-23-8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,6)46(23)19-47(38,65-22)58-20-46)62-41-37(64-39-34(55)31(52)25(17-49)60-39)36(32(53)26(18-50)61-41)63-40-35(56)33(54)30(51)24(16-48)59-40/h14,22-41,48-57H,8-13,15-20H2,1-7H3/t22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,41-,43-,44+,45-,46-,47-/m0/s1
Smiles CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)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]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)(C)O)C
Nring 9.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Bacopa Monnieri (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15688952
  • 3. Outgoing r'ship FOUND_IN to/from Catananche Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cirsium Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Corydalis Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Phebalium Whitei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Rosa Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Rumex Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Salvia Urolepis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Strychnos Ligustrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Veronica Kellereri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Vitis Betulifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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