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(12R,13R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-13-ol

PubChem CID: 54585824

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Compound Synonyms CHEMBL1270449
Topological Polar Surface Area 88.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 500.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id O42275
Iupac Name (12R,13R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-13-ol, 2,2,2-trifluoroacetic acid
Prediction Hob 1.0
Molecular Formula C19H16F3NO5
Prediction Swissadme 1.0
Inchi Key HPNXOYSRHLFPGQ-QNBGGDODSA-N
Fcsp3 0.3157894736842105
Logs -2.852
Rotatable Bond Count 0.0
Logd 2.065
Compound Name (12R,13R)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-13-ol, 2,2,2-trifluoroacetic acid
Prediction Hob Swissadme 1.0
Exact Mass 395.098
Formal Charge 0.0
Monoisotopic Mass 395.098
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 395.3
Covalent Unit Count 2.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -2.762707457142857
Inchi InChI=1S/C17H15NO3.C2HF3O2/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12, 3-2(4,5)1(6)7/h1-4,7,15-16,18-19H,5-6,8H2, (H,6,7)/t15-,16-, /m1./s1
Smiles C1CN[C@H]2[C@@H](C3=CC=CC=C3C4=C2C1=CC5=C4OCO5)O.C(=O)(C(F)(F)F)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aesculus Glabra (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Glabra (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Annona Atemoya (Plant) Rel Props:Reference:
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  • 8. Outgoing r'ship FOUND_IN to/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Annona Haematantha (Plant) Rel Props:Reference:
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  • 32. Outgoing r'ship FOUND_IN to/from Persicaria Glabra (Plant) Rel Props:Reference:
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  • 38. Outgoing r'ship FOUND_IN to/from Ulmus Glabra (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Waldheimia Glabra (Plant) Rel Props:Reference:
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