Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24919
- Core Entity Id
- 30894
- Source Entity Count
- 1
- Preferred Name
- L-selenocystathionine
- Name En
- Pubchem Id
- 441455
- Smiles Canonical
- C(C[Se]CC(C(=O)O)N)C(C(=O)O)N
- Molecular Formula
- C7H14N2O4Se
- Molecular Weight
- 269.1590
- Inchikey
- ZNWYDQPOUQRDLY-WHFBIAKZSA-N
- Inchi
- InChI=1S/C7H14N2O4Se/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)/t4-,5-/m0/s1
- Isomeric Smiles
- C(C[Se]C[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -1.2589
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
L-Selenocystathionine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-selenocystathionine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-selenocystathionine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
l-selenocystathionine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-Amino-4-(((2R)-2-amino-2-carboxyethyl)seleno)butanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-Amino-4-(((2R)-2-amino-2-carboxyethyl)seleno)butanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Amino-4-((2-amino-2-carboxyethyl)seleno)butanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Amino-4-((2-amino-2-carboxyethyl)seleno)butanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
23809-95-2
Role
alias
Source
HERB_v2
Preferred
No
Name
23809-95-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 2-amino-4-((2-amino-2-carboxyethyl)seleno)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 2-amino-4-((2-amino-2-carboxyethyl)seleno)-
Role
alias
Source
HERB_v2
Preferred
No
Name
L,L-selenocystathionine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L,L-selenocystathionine
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 90812
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 90812
Role
alias
Source
HERB_v2
Preferred
No
Name
Selenocystathionine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Selenocystathionine
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-X7WTF6263P
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-X7WTF6263P
Role
alias
Source
itcmdb_public
Preferred
No
Name
X7WTF6263P
Role
alias
Source
HERB_v2
Preferred
No
Name
X7WTF6263P
Role
alias
Source
itcmdb_public
Preferred
No
Name
selenocystathionine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Amino-4-((2-amino-2-carboxyethyl)selanyl)butyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2196-58-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:26630
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60944557
Role
alias
Source
itcmdb_public
Preferred
No
Name
SeCysta
Role
alias
Source
itcmdb_public
Preferred
No
Name
selenocystathionines
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-Amino-4-(((2R)-2-amino-2-carboxyethyl)seleno)butanoic acid2-Amino-4-((2-amino-2-carboxyethyl)seleno)butanoic acid23809-95-2Butanoic acid, 2-amino-4-((2-amino-2-carboxyethyl)seleno)-L,L-selenocystathionineNSC 90812SelenocystathionineUNII-X7WTF6263PX7WTF6263P2-Amino-4-((2-amino-2-carboxyethyl)selanyl)butyrate2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butanoic acid2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butyric acid2196-58-9CHEBI:26630DTXSID60944557SeCystaselenocystathionines
Cross References
Trusted external identifiers retained for this final record.
Cas
2196-58-9
Herb
HBIN033608HBIN043639
Npass
NPC264169NPC292388
Tcmid
19661
Tcm Id
1045
Pub Chem
44145598223
Tcmbank
TCMBANKIN037516TCMBANKIN009241
Etcm Ingredient
L-Selenocystathionine
Itcmdb Generated
ITX-INGREDIENT-1968FD86D9F7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C7H14N2O4Se/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)/t4-,5-/m0/s1
Mol Wt
269.159
Smiles
C(C[Se]CC(C(=O)O)N)C(C(=O)O)N
Mol Log P
-1.258899999999998
In Ch Ikey
ZNWYDQPOUQRDLY-WHFBIAKZSA-N
Mol2 Path
/TCM_database/2007_3d_all/19676.mol2
Reference
658
Num Hdonors
4
Drug Likeness
0.337
Num Hacceptors
4
Isomeric Smiles
C(C[Se]C[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
Canonical Smiles
C(C[Se]CC(C(=O)O)N)C(C(=O)O)N
Herb Alias Names
SelenocystathionineX7WTF6263PL,L-selenocystathionine23809-95-2UNII-X7WTF6263PNSC 908122-Amino-4-((2-amino-2-carboxyethyl)seleno)butanoic acidButanoic acid, 2-amino-4-((2-amino-2-carboxyethyl)seleno)-(2S)-2-Amino-4-(((2R)-2-amino-2-carboxyethyl)seleno)butanoic acid
Molecular Weight
270.010
Molecular Weight
269.17 g/mol
Molecular Formula
C7H14N2O4Se
Molecular Formula
C7H14N2O4Se
Molecular Formula
C7H14N2O4Se
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.337