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cyclo[Ala-Thr-Gly-Thr-Phe-Leu-Ile]

PubChem CID: 15232519

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 244.0
Hydrogen Bond Donor Count 9.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC(C)CCC(C)CCC(C)CC(CC2CCCCC2)C(C)CCC(C)CCC(C)CC1
Np Classifier Class Cyclic peptides
Deep Smiles CC[C@@H][C@@H]NC=O)[C@H]CCC)C)))NC=O)[C@H]Ccccccc6)))))))NC=O)[C@@H]NC=O)CNC=O)[C@@H]NC=O)[C@@H]NC%21=O)))C))))[C@H]O)C))))))))[C@H]O)C))))))))))))C
Heavy Atom Count 50.0
Classyfire Class Carboxylic acids and derivatives
Scaffold Graph Node Level OC1CNC(O)CNC(O)CNC(O)C(CC2CCCCC2)NC(O)CNC(O)CNC(O)CN1
Classyfire Subclass Amino acids, peptides, and analogues
Isotope Atom Count 0.0
Molecular Complexity 1210.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (3S,6S,9S,12S,15S,18S)-15-benzyl-9-[(2S)-butan-2-yl]-3,18-bis[(1R)-1-hydroxyethyl]-6-methyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organic acids and derivatives
Xlogp 1.9
Gsk 4 400 Rule False
Molecular Formula C34H53N7O9
Scaffold Graph Node Bond Level O=C1CNC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)CN1
Prediction Swissadme 0.0
Inchi Key LZVXYGLCVNPQDY-ITUDXDSCSA-N
Silicos It Class Poorly soluble
Fcsp3 0.6176470588235294
Logs -2.003
Rotatable Bond Count 8.0
Logd 0.322
Synonyms citrusin i
Esol Class Moderately soluble
Functional Groups CC(=O)NC, CNC(C)=O, CO
Compound Name cyclo[Ala-Thr-Gly-Thr-Phe-Leu-Ile]
Prediction Hob Swissadme 0.0
Exact Mass 703.39
Formal Charge 0.0
Monoisotopic Mass 703.39
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 703.8
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -6.4105956000000015
Inchi InChI=1S/C34H53N7O9/c1-8-18(4)26-33(49)36-19(5)29(45)41-27(20(6)42)32(48)35-16-25(44)39-28(21(7)43)34(50)38-24(15-22-12-10-9-11-13-22)30(46)37-23(14-17(2)3)31(47)40-26/h9-13,17-21,23-24,26-28,42-43H,8,14-16H2,1-7H3,(H,35,48)(H,36,49)(H,37,46)(H,38,50)(H,39,44)(H,40,47)(H,41,45)/t18-,19-,20+,21+,23-,24-,26-,27-,28-/m0/s1
Smiles CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC2=CC=CC=C2)[C@@H](C)O)[C@@H](C)O)C
Nring 2.0
Np Classifier Biosynthetic Pathway Amino acids and Peptides
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Oligopeptides

  • 1. Outgoing r'ship FOUND_IN to/from Annona Reticulata (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Aristolochia Reticulata (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Citrus Acida (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Citrus Aurantifolia (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Citrus Aurantiifolia (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Citrus Bergamia (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Citrus Chachiensis (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Citrus Decumana (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Citrus Erythrosa (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Citrus Funadoko (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Citrus Glauca (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Citrus Grandis (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Citrus Hassaku (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Citrus Hybr (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Citrus Hystrix (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Citrus Indica (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Citrus Jambhiri (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Citrus Japonica (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Citrus Junos (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Citrus Latifolia (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Citrus Latipes (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Citrus Limon (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Citrus Limonia (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Citrus Maxima (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Citrus Medica (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Citrus Mitis (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Citrus Nobilis (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Citrus Paradisi (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Citrus Pennivesiculata (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Citrus Pseudolimon (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Citrus Reshni (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Citrus Reticulate (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Citrus Rugulosa (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Reference:ISBN:9788185042145
  • 38. Outgoing r'ship FOUND_IN to/from Citrus Sudachii (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Citrus Tachibana (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Citrus Tamurana (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Citrus Tangemna (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Citrus Tangerina (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Citrus Tankan (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Citrus Trifoliata (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 46. Outgoing r'ship FOUND_IN to/from Citrus Wilsonii (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Citrus X (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Citrus Yuko (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Derris Reticulata (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Leptadenia Reticulata (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Millettia Reticulata (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Morinda Reticulata (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Plathymenia Reticulata (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Sacia Reticulata (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Salacia Reticulata (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Utricularia Reticulata (Plant) Rel Props:Reference:
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