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Coclaurine

PubChem CID: 160487

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Compound Synonyms Coclaurine, 486-39-5, (S)-Coclaurine, (-)-Coclaurine, (1S)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol, (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol, CHEMBL446211, CHEBI:15950, CW1576313Y, 1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1,2,3,4-tetrahydroisoquinoline, (+-)-COCLAURINE, Coclaurin, (S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol, UNII-CW1576313Y, COCLAURINE [MI], SCHEMBL20683184, DTXSID60197561, HY-N3610, 1,2,3,4-Tetrahydro-1-(p-hydroxybenzyl)-6-methoxy-7-isoquinolinol, BDBM50292463, AKOS032948470, FS-9925, DA-72308, CS-0023935, C06161, E80611, Q15633989, (1S)-1,2,3,4-TETRAHYDRO-1-((4-HYDROXYPHENYL)METHYL)-6-METHOXY-7-ISOQUINOLINOL
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 61.7
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(CC2CCCC3CCCCC32)CC1
Np Classifier Class Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids
Deep Smiles COcccCCN[C@H]c6cc%10O))))Ccccccc6))O
Heavy Atom Count 21.0
Classyfire Class Isoquinolines and derivatives
Scaffold Graph Node Level C1CCC(CC2NCCC3CCCCC32)CC1
Classyfire Subclass Benzylisoquinolines
Isotope Atom Count 0.0
Molecular Complexity 330.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P23977
Iupac Name (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 2.6
Gsk 4 400 Rule True
Molecular Formula C17H19NO3
Scaffold Graph Node Bond Level c1ccc(CC2NCCc3ccccc32)cc1
Prediction Swissadme 1.0
Inchi Key LVVKXRQZSRUVPY-HNNXBMFYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2941176470588235
Logs -1.996
Rotatable Bond Count 3.0
Logd 2.428
Synonyms coclaurine
Esol Class Soluble
Functional Groups CNC, cO, cOC
Compound Name Coclaurine
Prediction Hob Swissadme 1.0
Exact Mass 285.136
Formal Charge 0.0
Monoisotopic Mass 285.136
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 285.34
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 -3.459383742857143
Inchi InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1
Smiles COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids