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(1R,2R)-1,2,9-trihydroxy-3,3-dimethyl-2,7-dihydro-1H-pyrano[2,3-c]carbazole-10-carbaldehyde

PubChem CID: 71623860

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Topological Polar Surface Area 103.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 512.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (1R,2R)-1,2,9-trihydroxy-3,3-dimethyl-2,7-dihydro-1H-pyrano[2,3-c]carbazole-10-carbaldehyde
Prediction Hob 1.0
Xlogp 1.9
Molecular Formula C18H17NO5
Prediction Swissadme 1.0
Inchi Key GUNFZVNYEJCMLK-IAGOWNOFSA-N
Fcsp3 0.2777777777777778
Logs -4.133
Rotatable Bond Count 1.0
Logd 2.161
Compound Name (1R,2R)-1,2,9-trihydroxy-3,3-dimethyl-2,7-dihydro-1H-pyrano[2,3-c]carbazole-10-carbaldehyde
Prediction Hob Swissadme 1.0
Exact Mass 327.111
Formal Charge 0.0
Monoisotopic Mass 327.111
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 327.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -3.426516533333333
Inchi InChI=1S/C18H17NO5/c1-18(2)17(23)16(22)15-13(24-18)4-3-10-14(15)9-5-8(7-20)12(21)6-11(9)19-10/h3-7,16-17,19,21-23H,1-2H3/t16-,17-/m1/s1
Smiles CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2C4=C(N3)C=C(C(=C4)C=O)O)O)O)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Bulbine Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cicer Cuneatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Croton Hutchinsonianus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Delphinium Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Griselinia Scandens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Gutenbergia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Helicia Erratica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Hyptis Urticoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Ipomoea Carnea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Iris Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Monachosorum Maximowiczii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Nardia Scalaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Otholobium Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Podocalyx Loranthoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Populus Candicans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Rhododendron Edgeworthii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Sarcophyton Infundibuliforme (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Yucca Elata (Plant) Rel Props:Source_db:cmaup_ingredients
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