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Epiberberine

PubChem CID: 160876

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Compound Synonyms Epiberberine, 6873-09-2, VWP9N35AYS, DEHYDROSINACTINE, EPIBERBERINE ION, EPIBERBERINE CATION, Benz(a)-1,3-benzodioxolo(4,5-g)quinolizinium, 11,12-dihydro-8,9-dimethoxy-, EPIBERBERINE [WHO-DD], MLS000563434, 16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaene, DTXSID90218854, SMR000232286, GNF-Pf-2355, 11,12-DIHYDRO-8,9-DIMETHOXYBENZO(A)-1,3-BENZODIOXOLO(4,5-G)QUINOLIZINIUM, 8,9-Dimethoxy-11,12-dihydro-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium, BENZO(A)-1,3-BENZODIOXOLO(4,5-G)QUINOLIZINIUM, 11,12-DIHYDRO-8,9-DIMETHOXY-, 16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-1(13),2,4(8),9,11,14,16,18-octaene, UNII-VWP9N35AYS, cid_160876, CHEMBL1197637, BDBM50986, DTXCID40141345, HMS2229E04, HMS3358O04, HY-N0226, s9152, AKOS025149077, CCG-267871, NCGC00247623-01, 8,9-dimethoxy-11,12-dihydro-2H-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium, 16,17-DIMETHOXY-5,7-DIOXA-1??-AZAPENTACYCLO[11.8.0.0(3),(1)(1).0?,?.0(1)?,(1)?]HENICOSA-1(13),2,4(8),9,11,14(19),15,17-OCTAEN-1-YLIUM, 16,17-dimethoxy-5,7-dioxa-1??-azapentacyclo[11.8.0.0(3),(1)(1).0?,?.0(1)?,(1)?]henicosa-1,3,8,10,12,14(19),15,17-octaen-1-ylium, 16,17-dimethoxy-5,7-dioxa-1??-azapentacyclo[11.8.0.0(3),(1)(1).0?,?.0(1)?,(1)?]henicosa-1,3,8,10,12,14,16,18-octaen-1-ylium, EWV
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 40.8
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1CC3C(CCC4CCCC43)CC12
Np Classifier Class Protoberberine alkaloids
Deep Smiles COccc-cccccccc6c[n+]%10CCc%14cc%18OC))))))))))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
Uniprot Id P02545, Q03164, B2RXH2, Q16637, P10636, P00352, O97447, P15428, Q6W5P4, P06746, Q99816, Q9UBT2, O40947, Q96KQ7, O95149, P39748, Q9UNA4, Q9Y253, P08659, Q8IUX4, O75496, P80244, P63092, Q13526, Q9NUW8, O94782, O95398, Q9NR56, P53350, Q8WZA2
Iupac Name 16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Target Id NPT483, NPT48, NPT93, NPT51, NPT94, NPT151, NPT1416, NPT59
Xlogp 3.6
Gsk 4 400 Rule True
Molecular Formula C20H18NO4+
Scaffold Graph Node Bond Level c1ccc2c(c1)CC[n+]1cc3c4c(ccc3cc1-2)OCO4
Prediction Swissadme 0.0
Inchi Key FPJQGFLUORYYPE-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.25
Logs -6.338
Rotatable Bond Count 2.0
Logd 3.469
Synonyms epiberberine
Esol Class Moderately soluble
Functional Groups c1cOCO1, cOC, c[n+](c)C
Compound Name Epiberberine
Prediction Hob Swissadme 0.0
Exact Mass 336.124
Formal Charge 1.0
Monoisotopic Mass 336.124
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 336.4
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 -4.547675400000001
Inchi InChI=1S/C20H18NO4/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/h3-4,7-10H,5-6,11H2,1-2H3/q+1
Smiles COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC5=C(C4=C3)OCO5)OC
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids