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Vernoflexuoside

PubChem CID: 442320

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Compound Synonyms VERNOFLEXUOSIDE, Glucozaluzanin C, 57576-33-7, UNII-56HA3QTL3C, 56HA3QTL3C, (3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one, CHEBI:9962, NSC 274538, NSC-274538, Azuleno(4,5-b)furan-2(3H)-one, 8-(beta-D-glucopyranosyloxy)decahydro-3,6,9-tris(methylene)-, (3aS-(3aalpha,6abeta,8beta,9aalpha,9bbeta))-, 3.BETA.-(.BETA.-D-GLUCOPYRANOSYLOXY)-4(15),10(14),11(13)-GUAIATRIEN-12,6-OLIDE, AZULENO(4,5-B)FURAN-2(3H)-ONE, 8-(.BETA.-D-GLUCOPYRANOSYLOXY)DECAHYDRO-3,6,9-TRIS(METHYLENE)-, (3AS,6AR,8S,9AR,9BS)-, AZULENO(4,5-B)FURAN-2(3H)-ONE, 8-(.BETA.-D-GLUCOPYRANOSYLOXY)DECAHYDRO-3,6,9-TRIS(METHYLENE)-, (3AS-(3A.ALPHA.,6A.ALPHA.,8.BETA.,9A.ALPHA.,9B.BETA.))-, CHEMBL490212, (3aS)-3a,4,5,6,6abeta,7,8,9,9abeta,9balpha-Decahydro-8alpha-(beta-D-glucopyranosyloxy)-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H)-one, (3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylene-8-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-2-one, (3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one, (3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-8-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-2-one, C09579, SCHEMBL1644624, HY-N12349, CS-0898842, Q27108536, 3BETA-(BETA-D-GLUCOPYRANOSYLOXY)-4(15),10(14),11(13)-GUAIATRIEN-12,6-OLIDE, AZULENO(4,5-B)FURAN-2(3H)-ONE, 8-(BETA-D-GLUCOPYRANOSYLOXY)DECAHYDRO-3,6,9-TRIS(METHYLENE)-, (3AS,6AR,8S,9AR,9BS)-, AZULENO(4,5-B)FURAN-2(3H)-ONE, 8-(BETA-D-GLUCOPYRANOSYLOXY)DECAHYDRO-3,6,9-TRIS(METHYLENE)-, (3AS-(3AALPHA,6AALPHA,8BETA,9AALPHA,9BBETA))-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 126.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC2C(CCC(C)C3CC(CC4CCCCC4)C(C)C32)C1C
Np Classifier Class Guaiane sesquiterpenoids
Deep Smiles OC[C@H]O[C@@H]O[C@H]C[C@@H][C@H]C5=C))[C@H]OC=O)C=C)[C@@H]5CCC%10=C))))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 29.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1CCC2C(C)C(O)OC2C2C(C)C(OC3CCCCO3)CC12
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 732.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -0.3
Gsk 4 400 Rule False
Molecular Formula C21H28O8
Scaffold Graph Node Bond Level C=C1C(=O)OC2C1CCC(=C)C1CC(OC3CCCCO3)C(=C)C12
Prediction Swissadme 1.0
Inchi Key OIOLZODVFMMERF-GHSWTDDMSA-N
Silicos It Class Soluble
Fcsp3 0.6666666666666666
Logs -2.376
Rotatable Bond Count 3.0
Logd 1.024
Synonyms glucozaluzanin c, vernoflexuoside
Esol Class Soluble
Functional Groups C=C(C)C, C=C1CCOC1=O, CO, CO[C@@H](C)OC
Compound Name Vernoflexuoside
Prediction Hob Swissadme 1.0
Exact Mass 408.178
Formal Charge 0.0
Monoisotopic Mass 408.178
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 408.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.0042714000000004
Inchi InChI=1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1
Smiles C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Chamaecrista Mimosoides (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Dianthus Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Elephantopus Scaber (Plant) Rel Props:Reference:ISBN:9788185042145
  • 5. Outgoing r'ship FOUND_IN to/from Euryale Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Hypericum Foliosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Leonurus Cardiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Rhododendron Vaccinioides (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Sonchus Oleraceus (Plant) Rel Props:Reference:ISBN:9788185042138
  • 10. Outgoing r'ship FOUND_IN to/from Verbascum Phlomoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Vernonia Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Viola Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Youngia Japonica (Plant) Rel Props:Reference:ISBN:9788185042138
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