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Pterosin D

PubChem CID: 147559

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Compound Synonyms Pterosin D, 34169-70-5, (3R)-3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one, (S)-Pterosin D, [R,(-)]-2,3-Dihydro-3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1H-indene-1-one, PterosinD, JQG5G2RA7K, SCHEMBL1740399, CHEMBL4070473, DTXSID90955712, HY-N1571, AKOS040762573, FS-9775, (R)-2,3-Dihydro-3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one, 1H-Inden-1-one, 2,3-dihydro-3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-, (R)-, DA-67004, CS-0017120, 1-Indanone, 3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-, (+)-, (3R)-2,3-Dihydro-3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one, (3R)-6-(2-HYDROXYETHYL)-2,2,5,7-TETRAMETHYL-3-OXIDANYL-3H-INDEN-1-ONE, 1H-Inden-1-one, 2,3-dihydro-3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-, (3R)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 57.5
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CCCCC12
Np Classifier Class Illudalane sesquiterpenoids
Deep Smiles OCCccC)cccc6C))C=O)C[C@@H]5O))C)C
Heavy Atom Count 18.0
Classyfire Class Indanes
Scaffold Graph Node Level OC1CCC2CCCCC12
Classyfire Subclass Indanones
Isotope Atom Count 0.0
Molecular Complexity 337.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (3R)-3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 1.8
Gsk 4 400 Rule True
Molecular Formula C15H20O3
Scaffold Graph Node Bond Level O=C1CCc2ccccc21
Prediction Swissadme 1.0
Inchi Key FITSCHPIOGIYJY-CYBMUJFWSA-N
Silicos It Class Moderately soluble
Fcsp3 0.5333333333333333
Logs -2.383
Rotatable Bond Count 2.0
Logd 1.186
Synonyms pterosin d
Esol Class Soluble
Functional Groups CO, cC(C)=O
Compound Name Pterosin D
Prediction Hob Swissadme 1.0
Exact Mass 248.141
Formal Charge 0.0
Monoisotopic Mass 248.141
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 248.32
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.621963066666666
Inchi InChI=1S/C15H20O3/c1-8-7-11-12(9(2)10(8)5-6-16)14(18)15(3,4)13(11)17/h7,13,16-17H,5-6H2,1-4H3/t13-/m1/s1
Smiles CC1=CC2=C(C(=C1CCO)C)C(=O)C([C@@H]2O)(C)C
Nring 2.0
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 Artemisia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Attalea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Citrus Hassaku (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Coutarea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Crepidiastrum Sonchifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Dipsacus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Duguetia Calycina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Eriostemon Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Garcinia Pyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Greenwayodendron Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Hymenothrix Wislizenii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Hypolepis Punctata (Plant) Rel Props:Reference:ISBN:9788172362300
  • 14. Outgoing r'ship FOUND_IN to/from Jacaranda Chelonia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Ophryosporus Floribundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Payena Lucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Phalaris Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Plumbagella Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Pteridium Aquilinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Rivina Humilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Tanacetum Parthenifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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