Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 3Herb: 1Ingredient: 1Reference: 9Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35021
- Core Entity Id
- 42112
- Source Entity Count
- 1
- Preferred Name
- Tetrodotoxin
- Name En
- Pubchem Id
- 11174599
- Smiles Canonical
- C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O
- Molecular Formula
- C11H17N3O8
- Molecular Weight
- 319.2700
- Inchikey
- CFMYXEVWODSLAX-QOZOJKKESA-N
- Inchi
- InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1
- Isomeric Smiles
- C([C@@]1([C@H]2[C@@H]3[C@H](N=C(N[C@@]34[C@@H]([C@@H]1O[C@]([C@H]4O)(O2)O)O)N)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -5.5198
- Num H Donors
- 8
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tetrodotoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tetrodotoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tetrodotoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4368-28-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4368-28-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
BJT 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
BJT 1
Role
alias
Source
HERB_v2
Preferred
No
Name
Babylonia japonica toxin 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Babylonia japonica toxin 1
Role
alias
Source
HERB_v2
Preferred
No
Name
Maculotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Maculotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spheroidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Spheroidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tarichatoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tarichatoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tectin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tectin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrodotoxine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrodotoxine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrodoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrodoxin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4368-28-9BJT 1Babylonia japonica toxin 1MaculotoxinSpheroidineTarichatoxinTectinTetrodotoxineTetrodoxin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046126
Tcmid
21195
Pub Chem
11174599139251219
Tcmbank
TCMBANKIN000005
Drug Bank
DB05232
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1
Mol Wt
319.27
Smiles
C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O
Mol Log P
-5.519799999999995
In Ch Ikey
CFMYXEVWODSLAX-QOZOJKKESA-N
Num Hdonors
8
Drug Likeness
0.231
Num Hacceptors
11
Isomeric Smiles
C([C@@]1([C@H]2[C@@H]3[C@H](N=C(N[C@@]34[C@@H]([C@@H]1O[C@]([C@H]4O)(O2)O)O)N)O)O)O
Canonical Smiles
C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O
Herb Alias Names
SpheroidineTarichatoxinTetrodotoxine4368-28-9Babylonia japonica toxin 1TetrodoxinTectinBJT 1Maculotoxin
Molecular Weight
319.27 g/mol
Molecular Formula
C11H17N3O8
Molecular Formula
C11H17N3O8
Num Rotatable Bonds
1