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Bakkenolide A

PubChem CID: 442173

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Compound Synonyms Bakkenolide A, 19906-72-0, Bakkenolid A, Fukinanolid, BAKKENOLIDE, FUKINANOLIDE, (+)-Bakkenolide A, UNII-T86ZPP5FMQ, T86ZPP5FMQ, NSC 292655, BAKKENOLIDE A, (+)-, DTXSID20173684, NSC-292655, (2R,3aR,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one, SPIRO(FURAN-3(2H),2'-(2H)INDEN)-2-ONE, DECAHYDRO-3'A,4'-DIMETHYL-4-METHYLENE-, (2'R,3'AR,4'S,7'AR)-, Spiro(furan-3(2H),2'-(2H)inden)-2-one, decahydro-3'a,4'-dimethyl-4-methylene-, (2'R-(2'alpha,3'aalpha,4'alpha,7'aalpha))-, Spiro(furan-3(2H),2'-indan)-2-one, 3'a,4,4',5,5',6',7',7'abeta-octahydro-3'abeta,4'beta-dimethyl-4-methylene-, (2'R)-, ( )-Bakkenolide A, CHEBI:2984, DTXCID7096175, SCHEMBL20225099, HY-N6017, SPIRO(FURAN-3(2H),2'-(2H)INDEN)-2-ONE, DECAHYDRO-3'A,4'-DIMETHYL-4-METHYLENE-, (2'R-(2'.ALPHA.,3'A.ALPHA.,4'.ALPHA.,7'A.ALPHA.))-, SPIRO(FURAN-3(2H),2'-INDAN)-2-ONE, 3'A,4,4',5,5',6',7',7'A.BETA.-OCTAHYDRO-3'A.BETA.,4'.BETA.-DIMETHYL-4-METHYLENE-, (2'R)-, UAA90672, MFCD10566620, s9554, AKOS040750440, FS-9836, DA-50928, CS-0032181, C09350, Q27105910
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC(C)C12CC1CCCCC1C2
Np Classifier Class Fukinane sesquiterpenoids
Deep Smiles C[C@H]CCC[C@H][C@]6C)C[C@@]C5)C=O)OCC5=C
Heavy Atom Count 17.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level CC1COC(O)C12CC1CCCCC1C2
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 386.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (2R,3aR,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.5
Gsk 4 400 Rule True
Molecular Formula C15H22O2
Scaffold Graph Node Bond Level C=C1COC(=O)C12CC1CCCCC1C2
Prediction Swissadme 0.0
Inchi Key OVXAYHNZXBOVPV-QMGNLALYSA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -4.044
Rotatable Bond Count 0.0
Logd 3.751
Synonyms fukinanolide
Esol Class Soluble
Functional Groups C=C(C)C, COC(C)=O
Compound Name Bakkenolide A
Prediction Hob Swissadme 0.0
Exact Mass 234.162
Formal Charge 0.0
Monoisotopic Mass 234.162
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 234.33
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.4979017999999993
Inchi InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3/t10-,12+,14+,15+/m0/s1
Smiles C[C@H]1CCC[C@H]2[C@@]1(C[C@]3(C2)C(=C)COC3=O)C
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 Acacia Armata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Alpinia Oxyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Arctium Lappa (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084
  • 5. Outgoing r'ship FOUND_IN to/from Astragalus Ernestii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Bongardia Chrysogonum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Eragrostis Curvula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Fritillaria Meleagris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Isophysis Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Lonchocarpus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Matricaria Matricarioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Papaver Fugax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Petasites Formosanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Plantago Lundborgii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Sideritis Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Solanum Pseudoquina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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