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Solasonine

PubChem CID: 119247

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Compound Synonyms Solasonine, 19121-58-5, Solasonin, Tomatine solaradixine, UNII-TR60638HXL, PURAPURINE, alpha-Solasonine, TR60638HXL, SOLASONINE [MI], EINECS 242-826-6, NSC 82149, CHEBI:9191, NSC-82149, beta-D-Galactopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-, (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol, .alpha.-Solasonine, .BETA.-D-GALACTOPYRANOSIDE, (3.BETA.,22.ALPHA.,25R)-SPIROSOL-5-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->3))-, beta-D-Galactopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-, beta-D-Galactopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))- (9CI), Solasodamine, (2S,3R,4R,5R,6S)-2-((2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-((1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-piperidine)-16-yl)oxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-3-yl)oxy-6-methyloxane-3,4,5-triol, alpha-solamarine, (3beta,22alpha,25R)-isomer, CHEMBL438956, SCHEMBL2683980, DTXSID801028790, .beta.-D-Galactopyranoside, (3.beta.,22.alpha.,25R)-spirosol-5-en-3-yl O-6-deoxy-.alpha.-L-mannopyranosyl-(12)-O-[.beta.-D-glucopyranosyl-(13)]-, AKOS030528257, CCG-270555, OS65589, AC-33986, beta-D-Galactopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(12)-O-(beta-D-glucopyranosyl-(13))-, BS-16392, DA-67684, NS00048370, S9144, Q7557107, .BETA.-D-GALACTOPYRANOSIDE, (3.BETA.,22.ALPHA.,25R)-SPIROSOL-5-EN-3-YL O-6- DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1-2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1-3))-, .BETA.-D-GALACTOPYRANOSIDE, (3.BETA.,22.ALPHA.,25R)-SPIROSOL-5-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1-2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1-3))-, 242-826-6, BETA-D-GALACTOPYRANOSIDE, (3BETA,22ALPHA,25R)-SPIROSOL-5-EN-3-YL O-6-DEOXY-ALPHA-L-MANNOPYRANOSYL-(1->2)-O-(BETA-D-GLUCOPYRANOSYL-(1->3))-, beta-D-Galactopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-(9CI)
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 259.0
Hydrogen Bond Donor Count 10.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2CC2CCCCC2)CC1
Np Classifier Class Steroidal alkaloids
Deep Smiles OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CN6))C))))))))))C))))))))C6))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)[C@@H][C@H][C@H]6O))O))O
Heavy Atom Count 62.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CC5CCC34)O2)NC1
Classyfire Subclass Steroidal glycosides
Isotope Atom Count 0.0
Molecular Complexity 1630.0
Database Name cmaup_ingredients;imppat_phytochem;pubchem
Defined Atom Stereocenter Count 26.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.1
Gsk 4 400 Rule False
Molecular Formula C45H73NO16
Scaffold Graph Node Bond Level C1=C2CC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1
Prediction Swissadme 0.0
Inchi Key QCTMYNGDIBTNSK-XEAAVONHSA-N
Fcsp3 0.9555555555555556
Logs -3.238
Rotatable Bond Count 8.0
Logd 2.15
Synonyms solasonin, solasonine
Functional Groups CC=C(C)C, CN[C@@](C)(C)OC, CO, CO[C@@H](C)OC, CO[C@H](C)OC
Compound Name Solasonine
Prediction Hob Swissadme 0.0
Exact Mass 883.493
Formal Charge 0.0
Monoisotopic Mass 883.493
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 884.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -5.492534000000003
Inchi InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1
Smiles C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)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]([C@@H](O9)C)O)O)O)C)C)C)NC1
Nring 9.0
Np Classifier Biosynthetic Pathway Alkaloids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Pseudoalkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Lemmoni (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Achillea Pratensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Alcea Nudiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Anaphalis Margaritacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Annona Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Arum Montanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Baccharis Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Boronia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Campanula Pendula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Capparis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Carissa Spinarum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Cestrum Parqui (Plant) Rel Props:Reference:ISBN:9788172360481
  • 14. Outgoing r'ship FOUND_IN to/from Chloranthus Holostegius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Cinnamomum Pedunculatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Clerodendrum Infortunatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Coelogyne Cristata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Dysosma Pleiantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Eucalyptus Campanulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Euphorbia Cattimandoo (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Hemiphragma Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Klaseopsis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Lasianthus Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Lomandra Hastilis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Mercurialis Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Neolitsea Sericea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Ochradenus Baccatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Plantago Ovata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Podocarpus Sellowii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Primula Denticulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Rubus Foliolosus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Solanum Americanum (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163
  • 34. Outgoing r'ship FOUND_IN to/from Solanum Anguivi (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361150
  • 35. Outgoing r'ship FOUND_IN to/from Solanum Aviculare (Plant) Rel Props:Reference:ISBN:9788185042084
  • 36. Outgoing r'ship FOUND_IN to/from Solanum Dulcamara (Plant) Rel Props:Source_db:cmaup_ingredients
  • 37. Outgoing r'ship FOUND_IN to/from Solanum Erianthum (Plant) Rel Props:Reference:ISBN:9788185042114
  • 38. Outgoing r'ship FOUND_IN to/from Solanum Ferox (Plant) Rel Props:Reference:ISBN:9788172361150
  • 39. Outgoing r'ship FOUND_IN to/from Solanum Incanum (Plant) Rel Props:Reference:ISBN:9788185042114
  • 40. Outgoing r'ship FOUND_IN to/from Solanum Indicum (Plant) Rel Props:Reference:ISBN:9780387706375
  • 41. Outgoing r'ship FOUND_IN to/from Solanum Melongena (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20527988
  • 42. Outgoing r'ship FOUND_IN to/from Solanum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 43. Outgoing r'ship FOUND_IN to/from Solanum Platanifolium (Plant) Rel Props:Reference:ISBN:9788185042145
  • 44. Outgoing r'ship FOUND_IN to/from Solanum Surattense (Plant) Rel Props:Reference:ISBN:9788172361150
  • 45. Outgoing r'ship FOUND_IN to/from Solanum Torvum (Plant) Rel Props:Reference:ISBN:9788172361150
  • 46. Outgoing r'ship FOUND_IN to/from Solanum Viarum (Plant) Rel Props:Reference:ISBN:9788185042084
  • 47. Outgoing r'ship FOUND_IN to/from Solanum Virginianum (Plant) Rel Props:Reference:ISBN:9788171360536
  • 48. Outgoing r'ship FOUND_IN to/from Solanum Wrightii (Plant) Rel Props:Reference:ISBN:9788185042053
  • 49. Outgoing r'ship FOUND_IN to/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 50. Outgoing r'ship FOUND_IN to/from Teucrium Cossonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 51. Outgoing r'ship FOUND_IN to/from Thuja Dolabrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 52. Outgoing r'ship FOUND_IN to/from Turnera Ulmifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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