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Annocherine B

PubChem CID: 5319094

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Compound Synonyms Annocherine B, CHEBI:174974, 1-[(S)-(4-hydroxyphenyl)-methoxymethyl]-6-methoxyisoquinolin-7-ol
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 71.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(CC2CCCC3CCCCC32)CC1
Np Classifier Class Isoquinoline alkaloids
Deep Smiles CO[C@H]cncccc6ccO)cc6)OC)))))))))))cccccc6))O
Heavy Atom Count 23.0
Classyfire Class Isoquinolines and derivatives
Scaffold Graph Node Level C1CCC(CC2NCCC3CCCCC32)CC1
Classyfire Subclass Benzylisoquinolines
Isotope Atom Count 0.0
Molecular Complexity 372.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name 1-[(S)-(4-hydroxyphenyl)-methoxymethyl]-6-methoxyisoquinolin-7-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 2.7
Gsk 4 400 Rule True
Molecular Formula C18H17NO4
Scaffold Graph Node Bond Level c1ccc(Cc2nccc3ccccc23)cc1
Prediction Swissadme 0.0
Inchi Key UGPTYMLHEHFVJS-SFHVURJKSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1666666666666666
Logs -3.623
Rotatable Bond Count 4.0
Logd 2.571
Synonyms annocherine b
Esol Class Soluble
Functional Groups COC, cO, cOC, cnc
Compound Name Annocherine B
Prediction Hob Swissadme 0.0
Exact Mass 311.116
Formal Charge 0.0
Monoisotopic Mass 311.116
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 311.3
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 -3.7535720086956523
Inchi InChI=1S/C18H17NO4/c1-22-16-9-12-7-8-19-17(14(12)10-15(16)21)18(23-2)11-3-5-13(20)6-4-11/h3-10,18,20-21H,1-2H3/t18-/m0/s1
Smiles COC1=C(C=C2C(=C1)C=CN=C2[C@H](C3=CC=C(C=C3)O)OC)O
Nring 3.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids