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Daibucarboline A

PubChem CID: 56649389

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Compound Synonyms daibucarboline A, CHEMBL1927942, CHEBI:69067, 1-((4-hydroxyphenyl)methyl)-3-methoxy-9H-pyrido(3,4-b)indol-6-ol, 1-[(4-hydroxyphenyl)methyl]-3-methoxy-9H-pyrido[3,4-b]indol-6-ol, BDBM50359988, Q27137407
Topological Polar Surface Area 78.4
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 427.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P29477
Iupac Name 1-[(4-hydroxyphenyl)methyl]-3-methoxy-9H-pyrido[3,4-b]indol-6-ol
Prediction Hob 1.0
Xlogp 3.9
Molecular Formula C19H16N2O3
Prediction Swissadme 0.0
Inchi Key JKRLKWREOILLPH-UHFFFAOYSA-N
Fcsp3 0.1052631578947368
Logs -2.504
Rotatable Bond Count 3.0
Logd 2.577
Compound Name Daibucarboline A
Prediction Hob Swissadme 0.0
Exact Mass 320.116
Formal Charge 0.0
Monoisotopic Mass 320.116
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 320.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -4.652090933333333
Inchi InChI=1S/C19H16N2O3/c1-24-18-10-15-14-9-13(23)6-7-16(14)21-19(15)17(20-18)8-11-2-4-12(22)5-3-11/h2-7,9-10,21-23H,8H2,1H3
Smiles COC1=NC(=C2C(=C1)C3=C(N2)C=CC(=C3)O)CC4=CC=C(C=C4)O
Nring 2.0
Defined Bond Stereocenter Count 0.0