Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 6Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13138
- Core Entity Id
- 17772
- Source Entity Count
- 1
- Preferred Name
- Bufotenidine
- Name En
- Pubchem Id
- 3083591
- Smiles Canonical
- C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)[O-]
- Molecular Formula
- C13H18N2O
- Molecular Weight
- 218.3000
- Inchikey
- HIYGARYIJIZXGW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H18N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3
- Isomeric Smiles
- C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)[O-]
- Cas Id
- Ob Score
- Mol Logp
- 1.4902
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bufotenidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bufotenidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bufotenidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bufotenidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bufotenidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1H-Indole-3-ethanaminium, 5-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Indole-3-ethanaminium, 5-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Indole-3-ethanaminium, 5-hydroxy-N,N,N-trimethyl-, inner salt
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Indole-3-ethanaminium, 5-hydroxy-N,N,N-trimethyl-, inner salt
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[2-(trimethylazaniumyl)ethyl]-1H-indol-5-olate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[2-(trimethylazaniumyl)ethyl]-1H-indol-5-olate
Role
alias
Source
itcmdb_public
Preferred
No
Name
487-91-2
Role
alias
Source
HERB_v2
Preferred
No
Name
487-91-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bufotenidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bufotenidin
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID10120086
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID10120086
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50197595
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50197595
Role
alias
Source
itcmdb_public
Preferred
No
Name
J3C2F8ZLY5
Role
alias
Source
HERB_v2
Preferred
No
Name
J3C2F8ZLY5
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-trimethyl-5-hydroxy-tryptamine
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-J3C2F8ZLY5
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-J3C2F8ZLY5
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1H-Indole-3-ethanaminium, 5-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt1H-Indole-3-ethanaminium, 5-hydroxy-N,N,N-trimethyl-, inner salt3-[2-(trimethylazaniumyl)ethyl]-1H-indol-5-olate487-91-2BufotenidinDTXCID10120086DTXSID50197595J3C2F8ZLY5N-trimethyl-5-hydroxy-tryptamineUNII-J3C2F8ZLY5
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018992
Npass
NPC216392
Tcmid
2725
Sym Map
SMIT22713
Tcm Id
165006077
Pub Chem
3083591
Tcmbank
TCMBANKIN026231
Etcm Ingredient
Bufotenidine
Itcmdb Generated
ITX-INGREDIENT-3EB4A4FBC45FITX-INGREDIENT-7C71308313E2
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H18N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3
Mol Wt
218.3
Smiles
C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)[O-]
Mol Log P
1.4902
Version
v2
In Ch Ikey
HIYGARYIJIZXGW-UHFFFAOYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.779
Num Hacceptors
1
Isomeric Smiles
C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)[O-]
Canonical Smiles
C[N+](C)(C)CCC1=CNC2=C1C=C(C=C2)[O-]
Herb Alias Names
487-91-23-[2-(trimethylazaniumyl)ethyl]-1H-indol-5-olateJ3C2F8ZLY5UNII-J3C2F8ZLY51H-Indole-3-ethanaminium, 5-hydroxy-N,N,N-trimethyl-, inner saltDTXSID501975951H-Indole-3-ethanaminium, 5-hydroxy-N,N,N-trimethyl-, hydroxide, inner saltBufotenidinDTXCID10120086
Molecular Weight
218.140
Molecular Weight
218.29 g/mol
Molecular Formula
C13H18N2O
Molecular Formula
C13H18N2O
Molecular Formula
C13H18N2O
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.924
Quantitative Estimate Of Drug Likeness（Qed）
0.779