Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12625
- Core Entity Id
- 17202
- Source Entity Count
- 1
- Preferred Name
- Bicuculine
- Name En
- Pubchem Id
- 6852386
- Smiles Canonical
- C[N+]1(CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[Br-]
- Molecular Formula
- C21H20BrNO6
- Molecular Weight
- 462.2960
- Inchikey
- BWXCECYGGMGBHD-GRTNUQQKSA-M
- Inchi
- InChI=1S/C21H20NO6.BrH/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19;/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3;1H/q+1;/p-1/t18-,19+;/m0./s1
- Isomeric Smiles
- C[N+]1(CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[Br-]
- Cas Id
- Ob Score
- Mol Logp
- -0.2667
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bicuculine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Bicuculine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bicuculine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bicuculine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
bicuculine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Bicuculline Methbromide
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Bicuculline Methbromide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Bicuculline methbromide, 1(S), 9(R)
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Bicuculline methbromide, 1(S), 9(R)
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1(S),9(R)-(-)-Bicuculline methbromide
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(S),9(R)-(-)-Bicuculline methbromide
Role
alias
Source
HERB_v2
Preferred
No
Name
66016-70-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
66016-70-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicuculline (methobromide)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicuculline methobromide
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30216233
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30216233
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000028756
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000028756
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000058678
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000058678
Role
alias
Source
itcmdb_public
Preferred
No
Name
bromide
Role
alias
Source
HERB_v2
Preferred
No
Name
bromide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Bicuculline Methbromide(-)-Bicuculline methbromide, 1(S), 9(R)(6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one1(S),9(R)-(-)-Bicuculline methbromide66016-70-4Bicuculline (methobromide)Bicuculline methobromideDTXSID30216233MLS000028756SMR000058678bromide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018402
Tcmid
37015
Sym Map
SMIT22613
Pub Chem
6852386
Tcmbank
TCMBANKIN027157
Itcmdb Generated
ITX-INGREDIENT-06198BA9E587
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H20NO6.BrH/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19;/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3;1H/q+1;/p-1/t18-,19+;/m0./s1
Mol Wt
462.2960000000002
Smiles
C[N+]1(CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[Br-]
Mol Log P
-0.266699999999999
Version
v2
In Ch Ikey
BWXCECYGGMGBHD-GRTNUQQKSA-M
Suppress
0
Num Hdonors
0
Drug Likeness
0.43
Num Hacceptors
6
Isomeric Smiles
C[N+]1(CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[Br-]
Canonical Smiles
C[N+]1(CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C.[Br-]
Herb Alias Names
Bicuculline methobromide66016-70-4(-)-Bicuculline Methbromide1(S),9(R)-(-)-Bicuculline methbromide(-)-Bicuculline methbromide, 1(S), 9(R)Bicuculline (methobromide)MLS000028756(6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-onebromideDTXSID30216233SMR000058678
Molecular Formula
C21H20BrNO6
Molecular Formula
C21H20BrNO6
Num Rotatable Bonds
1