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Cauloside A

PubChem CID: 441928

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Compound Synonyms Cauloside A, 17184-21-3, Leontoside A, Delta-Hederin, Hederagenin 3-O-arabinoside, FJ-2 Acid, Scabioside A, 3-O-Arabinopyranosylhederagenin, AKEBOSIDE STB, TAUROSIDE B, 3-O-(alpha-L-Arabinopyranosyl)hederagenin, FATSIASIDE B1, HEDEROSIDE A3, PROSAPOGENIN CP1, SAPONIN K3, GLYCOSIDE L-B2, NEPALIN 1, KIZUTA SAPONIN K3, QW2X5B5L5W, CHEBI:5634, (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, .delta.-Hederin, (4AS,6AR,6AS,6BR,8AR,9R,10S,12AR,14BS)-9-(HYDROXYMETHYL)-2,2,6A,6B,9,12A-HEXAMETHYL-10-((2S,3R,4S,5S)-3,4,5-TRIHYDROXYOXAN-2-YL)OXY-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID, 3-(alpha-L-Arabinopyransoyloxy)-23-hydroxy-olean-12-en-28-oic acid, CHEMBL452911, beta2-FATSIN, AKEBIA SAPONIN PA, .BETA.2-FATSIN, DTXSID80938054, Olean-12-en-28-oic acid, 3-(alpha-L-arabinopyranosyloxy)-23-hydroxy-, (3beta,4alpha)-, HY-N3557, AKOS032949072, DA-71963, MS-30661, 3beta-O-alpha-L-arabinopyranosyl hederagenin, CS-0023837, C08953, E88796, HEDERAGENIN 3-O-.ALPHA.-L-ARABINOPYRANOSIDE, Q27106835, 23-Hydroxy-3-(pentopyranosyloxy)olean-12-en-28-oic acid, 3beta-(alpha-L-arabinopyranosyloxy)-23-hydroxyolean-12-en-28-oic acid, 3.BETA.-(.ALPHA.-L-ARABINOPYRANOSYLOXY)-23-HYDROXYOLEAN-12-EN-28-OIC ACID, OLEAN-12-EN-28-OIC ACID, 3-(ALPHA-L-ARABINOPYRANOSYLOXY)-23-HYDROXY-, (3.BETA.,4.ALPHA.)-
Topological Polar Surface Area 137.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 43.0
Isotope Atom Count 0.0
Molecular Complexity 1150.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 13.0
Uniprot Id n.a.
Iupac Name (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Prediction Hob 0.0
Xlogp 4.7
Molecular Formula C35H56O8
Prediction Swissadme 0.0
Inchi Key QUBNLZCADIYAFW-RITZIESXSA-N
Fcsp3 0.9142857142857144
Logs -3.976
Rotatable Bond Count 4.0
Logd 3.744
Compound Name Cauloside A
Prediction Hob Swissadme 0.0
Exact Mass 604.398
Formal Charge 0.0
Monoisotopic Mass 604.398
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 604.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -6.312115000000002
Inchi InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22-,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35-/m0/s1
Smiles C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Arisaema Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Caltha Polypetala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Ekebergia Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Hedera Helix (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Koelreuteria Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Parochetus Communis (Plant) Rel Props:Source_db:npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Phyllanthus Polyphyllus (Plant) Rel Props:Source_db:npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Stauntonia Hexaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Strophanthus Divaricatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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