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Violaxanthin

PubChem CID: 448438

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Compound Synonyms Violaxanthin, 126-29-4, all-trans-Violaxanthin, trans-Violaxanthin, Zeaxanthin diepoxide, (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,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, UNII-51C926029A, ALL-E-VIOLAXANTHIN, VIOLAXANTHIN [MI], C ORANGE 15, ANTI,ANTI-VIOLAXANTHIN, beta,beta-Carotene-3,3'-diol, 5,6:5',6'-diepoxy-5,5',6,6'-tetrahydro-, (3S,3'S,5R,5'R,6S,6'S)-, 51C926029A, VIOLAXANTHIN, ALL-TRANS-, CHEBI:35288, E 161e, VIOLAXANTHIN (E 161E), DTXSID901016934, 5,6:5',6'-Diepoxy-5,5',6,6'-tetrahydro-beta-carotene-3,3'-diol, Violoxanthin, (3S,3'S,5R,5'R,6S,6'S)-5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-beta,beta-carotene-3,3'-diol, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 5,6,5',6'-diepoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,3'-diol, .BETA.-CAROTENE-3,3'-DIOL, 5,6:5',6'-DIEPOXY-5,5',6,6'-TETRAHYDRO-, 5,6:5',6'-DIEPOXY-5,5',6,6'-TETRAHYDRO-.BETA.-CAROTENE-3,3'-DIOL, (3S,3'S,5R,5'R, 6S,6'S)-5,6:5',6'-DIEPOXY-5,5',6,6'-TETRAHYDRO-.BETA.,.BETA.-CAROTENE-3,3'-DIOL, (3S,3'S,5R,5'R, 6S,6'S)-5,6:5',6'-Diepoxy-5,5',6,6'-tetrahydro-beta,beta-carotene-3,3'-diol, (3S,3'S,5R,5'R,6S,6'S)-5,6:5',6'-diepoxy-5,5',6,6'-tetrahydro-beta,beta-carotene-3,3'-diol, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'-TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, .BETA.,.BETA.-CAROTENE-3,3'-DIOL, 5,6:5',6'-DIEPOXY-5,5',6,6'-TETRAHYDRO-, (3S,3'S,5R,5'R,6S,6'S)-, (1R,3S,6S)-6-((1E,3E,5E,7E,9E,11E,13E,15E,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, all-trans-Violaxanthin, Zeaxanthin diepoxide, 5a,6a:5'a,6'a-Bisoxy-5,5',6,6'-tetrahydro-b,b-carotene-3b,3b'-diol, SCHEMBL97720, CHEBI:27295, DTXCID001475117, Violaxanthin - solution in ethanol, (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,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-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol, HY-N9625, Violaxanthin, >=90.0% (HPLC), LMPR01070282, AKOS040763713, DB03460, FV46272, FV61389, 1ST159340, CS-0202315, NS00070421, C08614, Q607883, 09958A8F-4AFE-43DB-9034-C562F62D8ABD, BETA-CAROTENE-3,3'-DIOL, 5,6:5',6'-DIEPOXY-5,5',6,6'-TETRAHYDRO-, b,b-Carotene-3,3'-diol,5,6:5',6'-diepoxy-5,5',6,6'-tetrahydro-, (3S,3'S,5R,5'R,6S,6'S)-
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=C/C=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;hmdb_chem_all;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,15E,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
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 9.8
Superclass Lipids and lipid-like molecules
Subclass Tetraterpenoids
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-WVJDLNGLSA-N
Silicos It Class Soluble
Fcsp3 0.55
Logs -4.499
Rotatable Bond Count 10.0
State Solid
Logd 3.569
Synonyms (3S,3's,5R,5'r,6S,6's)-5,6:5',6'-Diepoxy-5,5',6,6'-tetrahydro-beta,beta-carotene-3,3'-diol, (3S,5R,6S,3's,5'r,6's)-5,6,5',6'-DIEPOXY-5,6,5',6'-tetrahydro-BETA,BETA-carotene-3,3'-diol, e 161E, all-trans-Violaxanthin, (3S,3's,5R,5'r,6S,6's)-5,6:5',6'-Diepoxy-5,5',6,6'-tetrahydro-b,b-carotene-3,3'-diol, (3S,3's,5R,5'r,6S,6's)-5,6:5',6'-Diepoxy-5,5',6,6'-tetrahydro-β,β-carotene-3,3'-diol, (3S,5R,6S,3's,5'r,6's)-5,6,5',6'-DIEPOXY-5,6,5',6'-tetrahydro-b,b-carotene-3,3'-diol, (3S,5R,6S,3's,5'r,6's)-5,6,5',6'-DIEPOXY-5,6,5',6'-tetrahydro-β,β-carotene-3,3'-diol, Zeaxanthin diepoxide, 5,6:5',6'-Diepoxy-5,5',6,6'- tetrahydro-beta-carotene-3,3'-diol, (3S,3’S,5R,5’r,6S,6’s)-5,6:5’,6’-diepoxy-5,5’,6,6’-tetrahydro-β,β-carotene-3,3’-diol, all-e-Violaxanthin, trans-Violaxanthin, 5,6:5′,6′-diepoxy-5,5′,6,6′-tetrahydro-beta-carotene-3,3′-diol, 5,6:5′,6′-diepoxy-5,5′,6,6′-tetrahydro-β-carotene-3,3′-diol, Violaxanthin, violaxanthin
Esol Class Highly soluble
Functional Groups CC(/C=C/C=C(C)/C=C/[C@@]1(C)O[C@@]1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@]1(C)O[C@@]1(C)C, CO
Compound Name Violaxanthin
Kingdom Organic compounds
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 False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 9.0
Molecular Framework Aliphatic heteropolycyclic compounds
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@@]12O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)\C
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 9.0
Egan Rule False
Taxonomy Direct Parent Xanthophylls
Np Classifier Superclass Carotenoids (C40)

  • 1. Outgoing r'ship FOUND_IN to/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Ananas Comosus (Plant) Rel Props:Reference:ISBN:9788172362140
  • 3. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Reference:ISBN:9788172362089
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  • 14. Outgoing r'ship FOUND_IN to/from Moringa Oleifera (Plant) Rel Props:Reference:ISBN:9770972795006
  • 15. Outgoing r'ship FOUND_IN to/from Nelumbo Nucifera (Plant) Rel Props:Reference:ISBN:9788171360536
  • 16. Outgoing r'ship FOUND_IN to/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788172361150
  • 17. Outgoing r'ship FOUND_IN to/from Prunus Domestica (Plant) Rel Props:Reference:ISBN:9788172363178
  • 18. Outgoing r'ship FOUND_IN to/from Sonchus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Sonchus Oleraceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Urtica Dioica (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138
  • 21. Outgoing r'ship FOUND_IN to/from Vicia Sativa (Plant) Rel Props:Reference:ISBN:9788185042114
  • 22. Outgoing r'ship FOUND_IN to/from Vicia Villosa (Plant) Rel Props:Reference:ISBN:9788185042114
  • 23. Outgoing r'ship FOUND_IN to/from Viola Tricolor (Plant) Rel Props:Reference:ISBN:9780387706375
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