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Zaluzanin D

PubChem CID: 12445012

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Compound Synonyms Zaluzanin D, 16838-85-0, UNII-96A1V1GV0X, 96A1V1GV0X, CHEBI:66500, Azuleno(4,5-b)furan-2(3H)-one, 8-(acetyloxy)decahydro-3,6,9-tris(methylene)-, (3aS,6aR,8S,9aR,9bS)-, 1beta-Guaia-4(15),10(14),11(13)-trien-12-oic acid, 3beta,6alpha-dihydroxy-, gamma-lactone, acetate, Azuleno(4,5-b)furan-2(3H)-one, 8-(acetyloxy)decahydro-3,6,9-tris(methylene)-, (3aS-(3aalpha,6aalpha,8beta,9aalpha,9bbeta))-, CHEMBL371402, DTXSID80168556, NS00094795, Q27135104, 3beta-acetoxy-guaia-4(15),10(14),11(13)-trien-12,6alpha-olide, (3aS)-3a,4,5,6,6abeta,7,8,9,9abeta,9balpha-Decahydro-8alpha-acetoxy-3,6,9-tris(methylene)azuleno[4,5-b]furan-2(3H), (3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxododecahydroazuleno[4,5-b]furan-8-yl acetate, (3aS,6aR,8S,9aR,9bS)-8-(acetyloxy)decahydro-3,6,9-tris(methylene)azuleno(4,5-b)furan-2(3H)-one, [(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate, 1.BETA.-GUAIA-4(15),10(14),11(13)-TRIEN-12-OIC ACID, 3.BETA.,6.ALPHA.-DIHYDROXY-, .GAMMA.-LACTONE, ACETATE, AZULENO(4,5-B)FURAN-2(3H)-ONE, 8-(ACETYLOXY)DECAHYDRO-3,6,9-TRIS(METHYLENE)-, (3AS-(3A.ALPHA.,6A.ALPHA.,8.BETA.,9A.ALPHA.,9B.BETA.))-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 52.6
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2C(CCC(C)C3CCC(C)C32)C1C
Np Classifier Class Guaiane sesquiterpenoids
Deep Smiles CC=O)O[C@H]C[C@@H][C@H]C5=C))[C@H]OC=O)C=C)[C@@H]5CCC%10=C
Heavy Atom Count 21.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1CCC2C(C)C(O)OC2C2C(C)CCC12
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 559.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id Q04206
Iupac Name [(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.9
Gsk 4 400 Rule True
Molecular Formula C17H20O4
Scaffold Graph Node Bond Level C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12
Prediction Swissadme 1.0
Inchi Key GKMFOEIZCLMZDE-QXKUPLGCSA-N
Silicos It Class Soluble
Fcsp3 0.5294117647058824
Logs -3.329
Rotatable Bond Count 2.0
Logd 2.373
Synonyms zaluzanin d
Esol Class Soluble
Functional Groups C=C(C)C, C=C1CCOC1=O, CC(=O)OC
Compound Name Zaluzanin D
Prediction Hob Swissadme 1.0
Exact Mass 288.136
Formal Charge 0.0
Monoisotopic Mass 288.136
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 288.34
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.6927266
Inchi InChI=1S/C17H20O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h12-16H,1-3,5-7H2,4H3/t12-,13-,14-,15-,16-/m0/s1
Smiles CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3
Nring 3.0
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 Abies Nobilis (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Aloe Nobilis (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Anthemis Nobilis (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Arnebia Nobilis (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Artocarpus Nobilis (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Asimina Triloba (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Citrus Nobilis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Conocephalum Conicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Conocephalum Japonicum (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Lindera Triloba (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Macaranga Triloba (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Vepris Nobilis (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Zaluzania Grayana (Plant) Rel Props:Reference:
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