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Sinactine

PubChem CID: 5321317

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Compound Synonyms Tetrahydroepiberberine, Sinactine, 38853-67-7, Sinactin, (+-)-Sinactine, Epiberberine, tetrahydro-, 16,17-dimethoxy-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene, Tetrahydroepiberberine, Sinactine, 12H-Benzo(a)-1,3-benzodioxolo(4,5-g)quinolizine, 6,6a,11,14-tetrahydro-8,9-dimethoxy-, 6,6a,11,14-Tetrahydro-8,9-dimethoxy-12H-benzo(a)-1,3-benzodioxolo(4,5-g)quinolizine, SCHEMBL2742533, CHEMBL5200898, CHEBI:81368, DTXSID50959635, HY-N3035, NBA85367, AKOS025149078, DA-78351, MS-25169, CS-0023054, NS00094109, C17898, E80730, Q27155305, 8,9-Dimethoxy-6,11,12,14-tetrahydro-2H,6aH-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinoline
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 40.2
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1CC3C(CCC4CCCC43)CC12
Np Classifier Class Isoquinoline alkaloids, Protoberberine alkaloids
Deep Smiles COcccccc6OC))))CCNC6Ccccccc6C%10))OCO5
Heavy Atom Count 25.0
Classyfire Class Protoberberine alkaloids and derivatives
Scaffold Graph Node Level C1CCC2C(C1)CCN1CC3C(CCC4OCOC43)CC21
Isotope Atom Count 0.0
Molecular Complexity 488.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 16,17-dimethoxy-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 3.1
Gsk 4 400 Rule True
Molecular Formula C20H21NO4
Scaffold Graph Node Bond Level c1ccc2c(c1)CCN1Cc3c(ccc4c3OCO4)CC21
Prediction Swissadme 1.0
Inchi Key UWEHVAXMSWXKRW-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4
Rotatable Bond Count 2.0
Synonyms sinactine
Esol Class Moderately soluble
Functional Groups CN(C)C, c1cOCO1, cOC
Compound Name Sinactine
Prediction Hob Swissadme 1.0
Exact Mass 339.147
Formal Charge 0.0
Monoisotopic Mass 339.147
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 339.4
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 -4.1267242
Inchi InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3
Smiles COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)OC
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids

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