|
EWV : Summary
Code
|
EWV
|
One-letter code
|
X
|
Molecule name
|
Epiberberine
|
Synonyms
|
8,9-dimethoxy-11,12-dihydro-2H-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium
|
Systematic names
|
|
Formula
|
C20 H18 N O4
|
Formal charge
|
1
|
Molecular weight
|
336.361 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c2c5ccc1OCOc1c5c[n+]3CCc4c(c23)cc(c(c4)OC)OC |
SMILES
|
CACTVS |
3.385 |
COc1cc2CC[n+]3cc4c(ccc5OCOc45)cc3c2cc1OC |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
COc1cc2c(cc1OC)-c3cc4ccc5c(c4c[n+]3CC2)OCO5 |
Canonical SMILES
|
CACTVS |
3.385 |
COc1cc2CC[n+]3cc4c(ccc5OCOc45)cc3c2cc1OC |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
COc1cc2c(cc1OC)-c3cc4ccc5c(c4c[n+]3CC2)OCO5 |
|
IUPAC 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 |
IUPAC InChI key | FPJQGFLUORYYPE-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
43 (25 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2018-02-08
|
Last modified at
|
2020-06-17
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|