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Tetrahydrocolumbamine

PubChem CID: 440229

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Compound Synonyms (-)-Isocorypalmine, 483-34-1, Tetrahydrocolumbamine, (S)-Tetrahydrocolumbamine, (S)-Isocorypalmine, l-Isocorypalmine, Isocorypalmine, (S)-3,9,10-Trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinolin-2-ol, O10-Methylstepholidine, Tetrahydro-columbamine, ISOCORYPALMINE, (-)-, (13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-Dibenzo[a,g]quinolizin-2-ol, 5,8,13,13a-Tetrahydrocolumbamine, (13aS)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol, MX470OL19D, CHEMBL2334891, CHEBI:17772, Corydalis L, (13aS)-3,9,10-trimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolin-2-ol, l-Tetrahydrocolumbamine, UNII-MX470OL19D, (13aS)-5,8,13,13a-Tetrahydro-3,9,10-trimethoxy-6H-dibenzo[a,g]quinolizin-2-ol, Tetrahydro-columbamine, 2-O-Desmethyl-L-THP, Corydalis L, O10-Methylstepholidine, Tetrahydrocolumbamine, Columbamine, tetrahydro-, ISOCORYPALMINE, (L)-, SCHEMBL16035972, (L)-TETRAHYDROCOLUMBAMINE, GTPL13571, DTXSID10964043, HY-N0927, BDBM50429057, Isocorypalmine (Tetrahydrocolumbamine), AKOS016007096, (-)-(S)-TETRAHYDROCOLUMBAMINE, MS-25215, DB-328099, NS00094106, 13a-alpha-Berbin-2-ol, 3,9,10-trimethoxy-, C04118, Q27102599, 3,9,10-Trimethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinolin-2-ol, 6H-Dibenzo(a,g)quinolizin-2-ol, 5,8,13,13a-tetrahydro-3,9,10-trimethoxy-, (S)-, 6H-DIBENZO(A,G)QUINOLIZIN-2-OL, 5,8,13,13A-TETRAHYDRO-3,9,10-TRIMETHOXY-, (13AS), H68
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 51.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CC3C(CCC4CCCCC43)CC2C1
Np Classifier Class Isoquinoline alkaloids, Protoberberine alkaloids
Deep Smiles COcccCCN[C@H]c6cc%10O))))CccC6)cOC))ccc6))OC
Heavy Atom Count 25.0
Classyfire Class Protoberberine alkaloids and derivatives
Scaffold Graph Node Level C1CCC2CN3CCC4CCCCC4C3CC2C1
Isotope Atom Count 0.0
Molecular Complexity 461.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P14416, P21728, P08908, P28223, P35462, P21917, P21918
Iupac Name (13aS)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Target Id NPT243, NPT242, NPT244, NPT245, NPT1811
Xlogp 2.9
Gsk 4 400 Rule True
Molecular Formula C20H23NO4
Scaffold Graph Node Bond Level c1ccc2c(c1)CC1c3ccccc3CCN1C2
Prediction Swissadme 1.0
Inchi Key KDFKJOFJHSVROC-INIZCTEOSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4
Logs -2.067
Rotatable Bond Count 3.0
Logd 2.933
Synonyms (-)-isocorypalmine, isocorypalmine
Esol Class Soluble
Functional Groups CN(C)C, cO, cOC
Compound Name Tetrahydrocolumbamine
Prediction Hob Swissadme 1.0
Exact Mass 341.163
Formal Charge 0.0
Monoisotopic Mass 341.163
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 341.4
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 -3.947223400000001
Inchi InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1
Smiles COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)OC
Nring 4.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids