Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3165
- Core Entity Id
- 6705
- Source Entity Count
- 1
- Preferred Name
- 3,3'-bis(indolylmethyl)dimethyl ammonium hydroxide
- Name En
- Pubchem Id
- 5315479
- Smiles Canonical
- C[N+](C)(CC1=CNC2=CC=CC=C21)CC3=CNC4=CC=CC=C43.[OH-]
- Molecular Formula
- C20H23N3O
- Molecular Weight
- 321.4240
- Inchikey
- FEQPHJJYUSJZGZ-UHFFFAOYSA-M
- Inchi
- InChI=1S/C20H22N3.H2O/c1-23(2,13-15-11-21-19-9-5-3-7-17(15)19)14-16-12-22-20-10-6-4-8-18(16)20;/h3-12,21-22H,13-14H2,1-2H3;1H2/q+1;/p-1
- Isomeric Smiles
- C[N+](C)(CC1=CNC2=CC=CC=C21)CC3=CNC4=CC=CC=C43.[OH-]
- Cas Id
- Ob Score
- Mol Logp
- 4.2490
- Num H Donors
- 2
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,3'-Bis(indolylmethyl)dimethyl ammonium hydroxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,3'-bis(indolylmethyl)dimethyl ammonium hydroxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3'-bis(indolylmethyl)dimethyl ammonium hydroxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3'-bis(indolylmethyl)dimethyl ammonium hydroxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,3'-bis(indolylmethyl)dimethyl ammoniumhydroxide
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,3'-bis(indolylmethyl)dimethyl ammoniumhydroxide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007160
Tcmid
247230672
Pub Chem
5315479
Tcmbank
TCMBANKIN023243
Etcm Ingredient
3,3'-Bis(indolylmethyl)dimethyl ammonium hydroxide
Itcmdb Generated
ITX-INGREDIENT-3A0492825F0E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22N3.H2O/c1-23(2,13-15-11-21-19-9-5-3-7-17(15)19)14-16-12-22-20-10-6-4-8-18(16)20;/h3-12,21-22H,13-14H2,1-2H3;1H2/q+1;/p-1
Mol Wt
321.424
Smiles
C[N+](C)(CC1=CNC2=CC=CC=C21)CC3=CNC4=CC=CC=C43.[OH-]
Mol Log P
4.249000000000002
In Ch Ikey
FEQPHJJYUSJZGZ-UHFFFAOYSA-M
Num Hdonors
2
Drug Likeness
0.542
Num Hacceptors
1
Isomeric Smiles
C[N+](C)(CC1=CNC2=CC=CC=C21)CC3=CNC4=CC=CC=C43.[OH-]
Canonical Smiles
C[N+](C)(CC1=CNC2=CC=CC=C21)CC3=CNC4=CC=CC=C43.[OH-]
Molecular Weight
321.180
Molecular Formula
C20H23N3O
Molecular Formula
C20H23N3O
Molecular Formula
C20H23N3O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.936
Quantitative Estimate Of Drug Likeness（Qed）
0.523