Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 3Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12596
- Core Entity Id
- 17171
- Source Entity Count
- 1
- Preferred Name
- Betonicine
- Name En
- Pubchem Id
- 1550239
- Smiles Canonical
- C[N+]1(CC(CC1C(=O)O)O)C
- Molecular Formula
- C7H13NO3
- Molecular Weight
- 159.1850
- Inchikey
- MUNWAHDYFVYIKH-RITPCOANSA-N
- Inchi
- InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
- Isomeric Smiles
- C[N+]1(C[C@@H](C[C@H]1C(=O)[O-])O)C
- Cas Id
- Ob Score
- 69.5489
- Mol Logp
- -2.0541
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Betonicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Betonicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Betonicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Betonicine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
betonicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Betonicine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Betonicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S-trans)-2-Carboxylato-4-hydroxy-1,1-dimethylpyrrolidinium
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S-trans)-2-Carboxylato-4-hydroxy-1,1-dimethylpyrrolidinium
Role
alias
Source
HERB_v2
Preferred
No
Name
515-25-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
515-25-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Achillein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Achillein
Role
alias
Source
HERB_v2
Preferred
No
Name
Achilleine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Achilleine
Role
alias
Source
HERB_v2
Preferred
No
Name
Betonicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Betonicin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-FBA654632Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-FBA654632Q
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-4-hydroxy-L-proline betaine
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-4-hydroxy-L-proline betaine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Betonicine(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate(2S-trans)-2-Carboxylato-4-hydroxy-1,1-dimethylpyrrolidinium515-25-3AchilleinAchilleineBetonicinUNII-FBA654632Qtrans-4-hydroxy-L-proline betaine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018364
Tcmid
2325
Tcmsp
MOL013157
Sym Map
SMIT13849
Pub Chem
15502391646421646433754814579066604261
Tcmbank
TCMBANKIN000712
Etcm Ingredient
Betonicine
Itcmdb Generated
ITX-INGREDIENT-10CB4B9C72EF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
Mol Wt
159.185
Smiles
C[N+]1(CC(CC1C(=O)O)O)C
Mol Log P
-2.054099999999998
Version
v1,v2
In Ch Ikey
MUNWAHDYFVYIKH-RITPCOANSA-N
Ob Score
69.54885769.5488574869.549
Suppress
0
Num Hdonors
1
Drug Likeness
0.448
Num Hacceptors
3
Isomeric Smiles
C[N+]1(C[C@@H](C[C@H]1C(=O)[O-])O)C
Molecule Weight
159.21
Canonical Smiles
C[N+]1(CC(CC1C(=O)[O-])O)C
Herb Alias Names
515-25-3Achillein(-)-BetonicineAchilleinetrans-4-hydroxy-L-proline betaine(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylateBetonicin(2S-trans)-2-Carboxylato-4-hydroxy-1,1-dimethylpyrrolidiniumUNII-FBA654632Q
Molecular Weight
160.100
Molecular Weight
160.19 g/mol
Molecular Formula
C7H14NO3+
Molecular Formula
C7H14NO3+
Molecular Formula
C7H13NO3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.856
Quantitative Estimate Of Drug Likeness（Qed）
0.498