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Pseudocolumbamine

PubChem CID: 182406

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Compound Synonyms Pseudocolumbamine, 64191-04-4, 3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol, CHEBI:70644, DTXSID30214395, Dibenzo(a,g)quinolizinium, 5,6-dihydro-2-hydroxy-3,10,11-trimethoxy-, CHEMBL1270646, 3,10,11-trimethoxy-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium-2-ol, Dibenzo[a,g]quinolizinium, 5,6-dihydro-2-hydroxy-3,10,11-trimethoxy-, CHEMBL1197451, SCHEMBL25571344, DTXCID30136886, PCA19104, BDBM50328690, AKOS040763159, Z3GU782722, Q27138977, 5,6-Dihydro-2-hydroxy-3,10,11-trimethoxydibenzo[a,g]quinolizinium, 3,10,11-Trimethoxy-5,6-dihydroisoquinolino(3,2-a)isoquinolin-7-ium-2-ol
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 51.8
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CC3C(CCC4CCCCC43)CC2C1
Np Classifier Class Protoberberine alkaloids
Deep Smiles COcccCC[n+]c-c6cc%10O))))cccc6)cccc6)OC)))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 0.0
Iupac Name 3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 3.4
Gsk 4 400 Rule True
Molecular Formula C20H20NO4+
Scaffold Graph Node Bond Level c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2
Prediction Swissadme 0.0
Inchi Key VYHHIAOOSMWHKX-UHFFFAOYSA-O
Silicos It Class Moderately soluble
Fcsp3 0.25
Logs -5.422
Rotatable Bond Count 3.0
Logd 3.446
Synonyms pseudocolumbamine
Esol Class Moderately soluble
Functional Groups cO, cOC, c[n+](c)C
Compound Name Pseudocolumbamine
Prediction Hob Swissadme 0.0
Exact Mass 338.139
Formal Charge 1.0
Monoisotopic Mass 338.139
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 338.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.368174600000001
Inchi InChI=1S/C20H19NO4/c1-23-18-7-12-4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(21)15(12)10-17(18)22/h6-11H,4-5H2,1-3H3/p+1
Smiles COC1=C(C=C2C(=C1)CC[N+]3=CC4=CC(=C(C=C4C=C23)OC)OC)O
Nring 4.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids

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