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9-cis-Violaxanthin

PubChem CID: 5282218

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Compound Synonyms 9-cis-Violaxanthin, 9-c-violaxanthin, 9cViol, CHEBI:35305, (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol, (3S,3'S,5R,5'R,6S,6'S,9cis)-5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-beta,beta-carotene-3,3'-diol, (1R,3S,6S)-6-((1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-((1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo(4.1.0)heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl)-1,5,5-trimethyl-7-oxabicyclo(4.1.0)heptan-3-ol, SCHEMBL872284, LMPR01070284, Q27104308
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 65.5
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C(CCCCCCCCCC12CCCCC1C2)CCCCCCCCC12CCCCC1C2
Np Classifier Class Carotenoids (C40, β-β)
Deep Smiles C/C=CC=CC=CC=CC=CC=C[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))/C)))))/C))))))/C=C/C=CC=C[C@@]O[C@]3C)C[C@H]CC7C)C)))O))))))))/C
Heavy Atom Count 44.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C(CCCCCCCCCC12CCCCC1O2)CCCCCCCCC12CCCCC1O2
Classyfire Subclass Tetraterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1270.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 9.8
Gsk 4 400 Rule False
Molecular Formula C40H56O4
Scaffold Graph Node Bond Level C(=CC=CC=CC=CC=CC12CCCCC1O2)C=CC=CC=CC=CC12CCCCC1O2
Prediction Swissadme 0.0
Inchi Key SZCBXWMUOPQSOX-NLNQYMAJSA-N
Silicos It Class Soluble
Fcsp3 0.55
Logs -4.632
Rotatable Bond Count 10.0
Logd 3.854
Synonyms violaxanthin,cis, violaxanthin,cis-9
Esol Class Moderately soluble
Functional Groups CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]1(C)O[C@@]1(C)C)/C=C/[C@@]1(C)O[C@@]1(C)C, CO
Compound Name 9-cis-Violaxanthin
Prediction Hob Swissadme 0.0
Exact Mass 600.418
Formal Charge 0.0
Monoisotopic Mass 600.418
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 600.9
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 9.0
Lipinski Rule Of 5 False
Esol -9.0542808
Inchi InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1
Smiles C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C/[C@]34[C@](O3)(C[C@H](CC4(C)C)O)C
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 9.0
Egan Rule False
Np Classifier Superclass Carotenoids (C40)

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Nevadense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Alseodaphne Corneri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Annona Impressivenia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Bersama Yangambiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Castanopsis Sclerophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Conocephalum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Cordylanthus Kingii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Croton Cumingii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Disynaphia Halimifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Doodia Picta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Eragrostis Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Forsteronia Refracta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Fridericia Chica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Ginkgo Biloba (Plant) Rel Props:Reference:ISBN:9780896038776
  • 17. Outgoing r'ship FOUND_IN to/from Grewia Mollis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Gymnocarpium Robertianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Heliotropium Floridum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Heterotheca Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Hovenia Acerba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Juglans Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Kaempferia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Kaunia Saltensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9780896038776
  • 26. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Narcissus Concolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Nauclea Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Oncoba Echinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Ruta Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Salvia Dorrii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Sophora Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Stevia Polycephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Teucrium Depressum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Thymus Piperella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Trichilia Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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