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Aristolone

PubChem CID: 165536

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Compound Synonyms Aristolone, 25274-27-5, 6831-17-0, Aristofone, (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one, Aristol-9-en-8-one, (1aR)-1,1abeta,4,5,6,7,7a,7bbeta-Octahydro-1,1,7beta,7abeta-tetramethyl-2H-cyclopropa[a]naphthalen-2-one, (1aR,7R,7aR,7bS)-1,1,7,7a-Tetramethyl-1,1a,4,5,6,7,7a,7b-octahydro-2H-cyclopropa[a]naphthalen-2-one, 2H-Cyclopropa(a)naphthalen-2-one, 1,1a,4,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1aalpha,7alpha,7aalpha,7balpha)-, (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa(a)naphthalen-2-one, Aristolone, (-)-isomer, CHEMBL512374, HY-N1464A, DTXSID10987838, 2H-Cyclopropa[a]naphthalen-2-one, 1,1a,4,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1a.alpha.,7.alpha.,7a.alpha.,7b.alpha.)-, 2H-Cyclopropa[a]naphthalen-2-one, 1,1a.beta.,4,5,6,7,7a,7b.beta.-octahydro-1,1,7.beta.,7a.beta.-tetramethyl-, MFCD22479204, s9283, CCG-266712, AC-34518, DA-50699, FA145208, MS-23208, CS-0019590, 2H-Cyclopropa(a)naphthalen-2-one, 1,1abeta,4,5,6,7,7a,7bbeta-octahydro-1,1,7beta,7abeta-tetramethyl-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCCCC2C2CC12
Np Classifier Class Aristolane sesquiterpenoids
Deep Smiles O=CC=CCCC[C@H][C@@]6[C@H][C@@H]%10C3C)C))))C))C
Heavy Atom Count 16.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CC2CCCCC2C2CC12
Classyfire Subclass Sesquiterpenoids
Isotope Atom Count 0.0
Molecular Complexity 390.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.6
Gsk 4 400 Rule True
Molecular Formula C15H22O
Scaffold Graph Node Bond Level O=C1C=C2CCCCC2C2CC12
Prediction Swissadme 0.0
Inchi Key UGVIZCBJCSXBCJ-JWFUOXDNSA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -4.598
Rotatable Bond Count 0.0
Logd 4.077
Synonyms aristolone
Esol Class Soluble
Functional Groups CC(C)=CC(C)=O
Compound Name Aristolone
Prediction Hob Swissadme 0.0
Exact Mass 218.167
Formal Charge 0.0
Monoisotopic Mass 218.167
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 218.33
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 -3.4554079999999994
Inchi InChI=1S/C15H22O/c1-9-6-5-7-10-8-11(16)12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9-,12-,13+,15+/m1/s1
Smiles C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@H]([C@@]12C)C3(C)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 Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Anacardium Occidentale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699407
  • 5. Outgoing r'ship FOUND_IN to/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699288
  • 6. Outgoing r'ship FOUND_IN to/from Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.5935/0103-5053.20130263
  • 7. Outgoing r'ship FOUND_IN to/from Cyperus Articulatus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813288
  • 8. Outgoing r'ship FOUND_IN to/from Cyperus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813288
  • 9. Outgoing r'ship FOUND_IN to/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643719
  • 12. Outgoing r'ship FOUND_IN to/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643338
  • 14. Outgoing r'ship FOUND_IN to/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Piper Aduncum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643597
  • 17. Outgoing r'ship FOUND_IN to/from Pogostemon Cablin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.809319
  • 18. Outgoing r'ship FOUND_IN to/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Tanacetum Nubigenum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643659
  • 21. Outgoing r'ship FOUND_IN to/from Valeriana Jatamansi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.862082
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