Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26240
- Core Entity Id
- 32357
- Source Entity Count
- 1
- Preferred Name
- Methyl ester ofn,n-dimethyl-tryptophan methocation
- Name En
- Pubchem Id
- 92154316
- Smiles Canonical
- C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)OC
- Molecular Formula
- C15H21N2O2+
- Molecular Weight
- 261.3450
- Inchikey
- UQBWDTIESGCUSG-AWEZNQCLSA-N
- Inchi
- InChI=1S/C15H21N2O2/c1-17(2,3)14(15(18)19-4)9-11-10-16-13-8-6-5-7-12(11)13/h5-8,10,14,16H,9H2,1-4H3/q+1/t14-/m0/s1
- Isomeric Smiles
- C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.9582
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Ester Ofn,N-Dimethyl-Tryptophan Methocation
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl ester of N,N-dimethyl-tryptophan methocation
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl ester ofn,n-dimethyl-tryptophan methocation
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl ester ofn,n-dimethyl-tryptophan methocation
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methyl ester ofn,n-dimethyl-tryptophan methocation
Role
preferred
Source
TCMBank
Preferred
Yes
Name
methyl ester of n,n-dimethyl-tryptophan methocation
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Methyl ester of N,N-dimethyl-tryptophan methocation
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035209
Tcmid
1442131619
Sym Map
SMIT16617
Pub Chem
92154316
Tcmbank
TCMBANKIN013732
Etcm Ingredient
Methyl ester of N,N-dimethyl-tryptophan methocation
Itcmdb Generated
ITX-INGREDIENT-2F93F587DCFE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H21N2O2/c1-17(2,3)14(15(18)19-4)9-11-10-16-13-8-6-5-7-12(11)13/h5-8,10,14,16H,9H2,1-4H3/q+1/t14-/m0/s1
Mol Wt
261.345
Smiles
C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)OC
Mol Log P
1.9582
Version
v1,v2
In Ch Ikey
UQBWDTIESGCUSG-AWEZNQCLSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.675
Num Hacceptors
2
Isomeric Smiles
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC
Canonical Smiles
C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)OC
Molecular Weight
261.160
Molecular Formula
C15H21N2O2+
Molecular Formula
C15H21N2O2+
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.890
Quantitative Estimate Of Drug Likeness（Qed）
0.675