Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Trial: 1Herb: 1Ingredient: 1Reference: 3Target: 5Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18419
- Core Entity Id
- 23652
- Source Entity Count
- 1
- Preferred Name
- Ergothioneine
- Name En
- Pubchem Id
- 5351619
- Smiles Canonical
- C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)[O-]
- Molecular Formula
- C9H15N3O2S
- Molecular Weight
- 229.3050
- Inchikey
- SSISHJJTAXXQAX-ZETCQYMHSA-N
- Inchi
- InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
- Isomeric Smiles
- C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)[O-]
- Cas Id
- Ob Score
- Mol Logp
- -0.5605
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ergothioneine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ergothioneine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ergothioneine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
497-30-3
Role
alias
Source
HERB_v2
Preferred
No
Name
497-30-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergothionine
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergothionine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L(+)-Ergothioneine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-(+)-Ergothioneine
Role
alias
Source
HERB_v2
Preferred
No
Name
Sympectothion
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sympectothion
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiolhistidine-betaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thiolhistidine-betaine
Role
alias
Source
HERB_v2
Preferred
No
Name
Thioneine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thioneine
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Thioneine
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Thioneine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
497-30-3ErgothionineL(+)-ErgothioneineL-(+)-ErgothioneineSympectothionThiolhistidine-betaineThioneinel-Thioneine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025561
Npass
NPC218262
Tcmid
7253
Pub Chem
5351619
Tcmbank
TCMBANKIN000008
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
Mol Wt
229.305
Smiles
C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)[O-]
Mol Log P
-0.5605099999999992
In Ch Ikey
SSISHJJTAXXQAX-ZETCQYMHSA-N
Num Hdonors
2
Drug Likeness
0.537
Num Hacceptors
3
Isomeric Smiles
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)[O-]
Canonical Smiles
C[N+](C)(C)C(CC1=CNC(=S)N1)C(=O)[O-]
Herb Alias Names
497-30-3L-(+)-ErgothioneineL-ErgothioneineSympectothionErgothionineThioneinel-ThioneineThiolhistidine-betaineL(+)-Ergothioneine
Molecular Weight
229.3 g/mol
Molecular Formula
C9H15N3O2S
Molecular Formula
C9H15N3O2S
Num Rotatable Bonds
4