Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13961
- Core Entity Id
- 18686
- Source Entity Count
- 1
- Preferred Name
- C-curarine
- Name En
- Pubchem Id
- 118701520
- Smiles Canonical
- CC=C1C[N+]2(CCC34C2CC1C5=CN6C7=CC=CC=C7C89C61C(=CN(C53O1)C1=CC=CC=C41)C1CC8[N+](CC9)(CC1=CC)C)C
- Molecular Formula
- C40H44N4O+2
- Molecular Weight
- 596.8190
- Inchikey
- DWELRYDMYVJVSL-TUHIATKQSA-N
- Inchi
- InChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5-,26-6-/t27-,28-,35-,36-,37+,38+,39+,40+,43-,44-/m0/s1
- Isomeric Smiles
- C/C=C/1\[C@H]2C3=CN4[C@@]56O[C@]37N(C8=CC=CC=C8[C@]79[C@H](C2)[N@+](C1)(CC9)C)C=C5[C@@H]1/C(=C\C)/C[N@+]2([C@H]([C@]6(C3=CC=CC=C43)CC2)C1)C
- Cas Id
- 7168-64-1
- Ob Score
- 7.5027
- Mol Logp
- 6.1040
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
C-Curarine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
C-Curarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
C-curarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
C-curarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
18,18'-Dideoxy-2,2'-epoxytoxiferine I
Role
alias
Source
TCMBank
Preferred
No
Name
69356-55-4
Role
alias
Source
TCMBank
Preferred
No
Name
7168-64-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
7168-64-1
Role
alias
Source
HERB_v2
Preferred
No
Name
C-CURARINE I [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
C-CURARINE I [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
C-Curarin I
Role
alias
Source
itcmdb_public
Preferred
No
Name
C-Curarin I
Role
alias
Source
HERB_v2
Preferred
No
Name
C-Curarin I
Role
alias
Source
TCMBank
Preferred
No
Name
C-Curarine I
Role
alias
Source
TCMBank
Preferred
No
Name
C-Curarine I
Role
alias
Source
HERB_v2
Preferred
No
Name
C-Curarine-I
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 230-517-9
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 230-517-9
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 230-517-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
H84W1ZC95F
Role
alias
Source
HERB_v2
Preferred
No
Name
H84W1ZC95F
Role
alias
Source
itcmdb_public
Preferred
No
Name
LS-55730
Role
alias
Source
TCMBank
Preferred
No
Name
Toxiferine I, 18,18'-dideoxy-2,2'-epoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Toxiferine I, 18,18'-dideoxy-2,2'-epoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Toxiferine I, 18,18'-dideoxy-2,2'-epoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-H84W1ZC95F
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-H84W1ZC95F
Role
alias
Source
itcmdb_public
Preferred
No
Name
c-curarine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
18,18'-Dideoxy-2,2'-epoxytoxiferine I69356-55-47168-64-1C-CURARINE I [MI]C-Curarin IC-Curarine IC-Curarine-IEINECS 230-517-9H84W1ZC95FLS-55730Toxiferine I, 18,18'-dideoxy-2,2'-epoxy-UNII-H84W1ZC95F
Cross References
Trusted external identifiers retained for this final record.
Cas
7168-64-1
Herb
HBIN019993
Tcmid
4376
Tcmsp
MOL002041
Sym Map
SMIT04357SMIT14827
Pub Chem
1187015205281386
Tcmbank
TCMBANKIN025750
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5-,26-6-/t27-,28-,35-,36-,37+,38+,39+,40+,43-,44-/m0/s1
Mol Wt
596.8190000000002
Cas Id
7168-64-1
Smiles
CC=C1C[N+]2(CCC34C2CC1C5=CN6C7=CC=CC=C7C89C61C(=CN(C53O1)C1=CC=CC=C41)C1CC8[N+](CC9)(CC1=CC)C)C
Mol Log P
6.104000000000007
Version
v1,v2
In Ch Ikey
DWELRYDMYVJVSL-TUHIATKQSA-N
Ob Score
7.5027417857.5027427.503
Suppress
1
Num Hdonors
0
Drug Likeness
0.27
Num Hacceptors
3
Isomeric Smiles
C/C=C/1\[C@H]2C3=CN4[C@@]56O[C@]37N(C8=CC=CC=C8[C@]79[C@H](C2)[N@+](C1)(CC9)C)C=C5[C@@H]1/C(=C\C)/C[N@+]2([C@H]([C@]6(C3=CC=CC=C43)CC2)C1)C
Molecule Weight
596.88
Canonical Smiles
CC=C1C[N+]2(CCC34C2CC1C5=CN6C7=CC=CC=C7C89C61C(=CN(C53O1)C1=CC=CC=C41)C1CC8[N+](CC9)(CC1=CC)C)C
Herb Alias Names
C-Curarine IC-Curarin IC-Curarine-I7168-64-1UNII-H84W1ZC95FH84W1ZC95FEINECS 230-517-9Toxiferine I, 18,18'-dideoxy-2,2'-epoxy-C-CURARINE I [MI]
Molecular Weight
596.8 g/mol
Molecule Formula
C40H44N4O2+
Molecular Formula
C40H44N4O+2
Molecular Formula
C40H44N4O+2
Num Rotatable Bonds
0
Link Ingredient Id
4357.0