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(3aS,5R,6aR,8S,9aR,9bS)-5-hydroxy-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

PubChem CID: 10455028

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Compound Synonyms CHEMBL3622760
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 146.0
Hydrogen Bond Donor Count 5.0
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]5C[C@H]C%10=C))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 30.0
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 764.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Uniprot Id n.a.
Iupac Name (3aS,5R,6aR,8S,9aR,9bS)-5-hydroxy-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 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -1.4
Gsk 4 400 Rule False
Molecular Formula C21H28O9
Scaffold Graph Node Bond Level C=C1C(=O)OC2C1CCC(=C)C1CC(OC3CCCCO3)C(=C)C12
Prediction Swissadme 0.0
Inchi Key ARJUJAMZTUUZNZ-NJQUUYHGSA-N
Silicos It Class Soluble
Fcsp3 0.6666666666666666
Logs -1.858
Rotatable Bond Count 3.0
Logd 0.136
Synonyms macrocliniside a
Esol Class Very soluble
Functional Groups C=C(C)C, C=C1CCOC1=O, CO, CO[C@@H](C)OC
Compound Name (3aS,5R,6aR,8S,9aR,9bS)-5-hydroxy-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 Swissadme 0.0
Exact Mass 424.173
Formal Charge 0.0
Monoisotopic Mass 424.173
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 424.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.4041652000000004
Inchi InChI=1S/C21H28O9/c1-7-10-5-13(28-21-18(26)17(25)16(24)14(6-22)29-21)9(3)15(10)19-11(4-12(7)23)8(2)20(27)30-19/h10-19,21-26H,1-6H2/t10-,11-,12+,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1
Smiles C=C1[C@@H]2C[C@@H](C(=C)[C@@H]2[C@@H]3[C@@H](C[C@H]1O)C(=C)C(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Sesquiterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Nemorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Callitris Drummondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Capuronianthus Mahafalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cardiospermum Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Chamaecrista Mimosoides (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Euryale Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Lactuca Sativa (Plant) Rel Props:Reference:ISBN:9788172362461
  • 8. Outgoing r'ship FOUND_IN to/from Leonurus Cardiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Rhamnus Wightii (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Solanum Olgae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Sonchus Oleraceus (Plant) Rel Props:Reference:ISBN:9788185042138
  • 12. Outgoing r'ship FOUND_IN to/from Viola Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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