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: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16051
- Core Entity Id
- 21009
- Source Entity Count
- 1
- Preferred Name
- Cystathionine
- Name En
- Pubchem Id
- 439258
- Smiles Canonical
- C(CSCC(C(=O)O)N)C(C(=O)O)N
- Molecular Formula
- C7H14N2O4S
- Molecular Weight
- 222.2660
- Inchikey
- ILRYLPWNYFXEMH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
- Isomeric Smiles
- C(CSCC(C(=O)O)N)C(C(=O)O)N
- Cas Id
- 56-88-2
- Ob Score
- Mol Logp
- -1.0665
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cystathionine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cystathionine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cystathionine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cystathionine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
535-34-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
535-34-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17755
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17755
Role
alias
Source
itcmdb_public
Preferred
No
Name
D,L-Cystathionine
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Allocystathionine
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-Allocystathionine
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Cystathionine
Role
alias
Source
HERB_v2
Preferred
No
Name
S-(2-amino-2-carboxyethyl)homocysteine
Role
alias
Source
HERB_v2
Preferred
No
Name
S-(2-amino-2-carboxyethyl)homocysteine
Role
alias
Source
itcmdb_public
Preferred
No
Name
cystathione
Role
alias
Source
itcmdb_public
Preferred
No
Name
cystathione
Role
alias
Source
HERB_v2
Preferred
No
Name
dl,dl-Allo-cystathionine
Role
alias
Source
HERB_v2
Preferred
No
Name
dl,dl-Allo-cystathionine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid535-34-2CHEBI:17755D,L-CystathionineDL-AllocystathionineDL-CystathionineS-(2-amino-2-carboxyethyl)homocysteinecystathionedl,dl-Allo-cystathionine
Cross References
Trusted external identifiers retained for this final record.
Cas
56-88-2
Herb
HBIN022513
Npass
NPC86555
Tcmid
4590
Tcm Id
5208
Pub Chem
439258834
Tcmbank
TCMBANKIN006893
Etcm Ingredient
Cystathionine
Itcmdb Generated
ITX-INGREDIENT-1105B59FCB50
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
Mol Wt
222.266
Cas Id
56-88-2
Smiles
C(CSCC(C(=O)O)N)C(C(=O)O)N
Mol Log P
-1.066499999999998
In Ch Ikey
ILRYLPWNYFXEMH-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.404
Num Hacceptors
5
Isomeric Smiles
C(CSCC(C(=O)O)N)C(C(=O)O)N
Canonical Smiles
C(CSCC(C(=O)O)N)C(C(=O)O)N
Herb Alias Names
535-34-2DL-CystathionineD,L-CystathionineDL-AllocystathioninecystathioneS-(2-amino-2-carboxyethyl)homocysteinedl,dl-Allo-cystathionineCHEBI:177552-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid
Molecular Weight
222.070
Molecular Weight
222.26
Molecular Formula
C7H14N2O4S
Molecular Formula
C7H14N2O4S
Molecular Formula
C7H14N2O4S
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.404