Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13575
- Core Entity Id
- 18260
- Source Entity Count
- 1
- Preferred Name
- Canaline
- Name En
- Pubchem Id
- 441443
- Smiles Canonical
- C(CON)C(C(=O)O)N
- Molecular Formula
- C4H10N2O3
- Molecular Weight
- 134.1350
- Inchikey
- FQPGMQABJNQLLF-VKHMYHEASA-N
- Inchi
- InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
- Isomeric Smiles
- C(CON)[C@@H](C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -1.3213
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Canaline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Canaline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Canaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Canaline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
canaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-amino-4-(aminooxy)butanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-amino-4-aminooxybutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2-Amino-4-(aminooxy)butanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Amino-4-(aminooxy)butanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-Amino-4-(aminooxy)butanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
128395-79-9
Role
alias
Source
TCMBank
Preferred
No
Name
496-93-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
496-93-5
Role
alias
Source
HERB_v2
Preferred
No
Name
5415AA
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-51600
Role
alias
Source
TCMBank
Preferred
No
Name
AK-88063
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-60615
Role
alias
Source
TCMBank
Preferred
No
Name
AX8039064
Role
alias
Source
TCMBank
Preferred
No
Name
BG00900857
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4B5934
Role
alias
Source
TCMBank
Preferred
No
Name
D-CANALINE
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80436383
Role
alias
Source
TCMBank
Preferred
No
Name
FCH874697
Role
alias
Source
TCMBank
Preferred
No
Name
KB-209864
Role
alias
Source
TCMBank
Preferred
No
Name
L-Canaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Canaline
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Canaline base
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Canaline base
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Homoserine, O-amino-
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Homoserine, O-amino-
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Amino-L-homoserine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Amino-L-homoserine
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL440858
Role
alias
Source
TCMBank
Preferred
No
Name
T7H2XP1ZNS
Role
alias
Source
TCMBank
Preferred
No
Name
T7H2XP1ZNS
Role
alias
Source
itcmdb_public
Preferred
No
Name
T7H2XP1ZNS
Role
alias
Source
HERB_v2
Preferred
No
Name
TC-149360
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-T7H2XP1ZNS
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4535965
Role
alias
Source
TCMBank
Preferred
No
Name
2-amino-4-(aminooxy)butanoic acid,8ci
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(2S)-2-amino-4-(aminooxy)butanoic acid(2S)-2-amino-4-aminooxybutanoic acid(R)-2-Amino-4-(aminooxy)butanoic acid(S)-2-Amino-4-(aminooxy)butanoic acid128395-79-9496-93-55415AAAJ-51600AK-88063ANW-60615AX8039064BG00900857CTK4B5934D-CANALINEDTXSID80436383FCH874697KB-209864L-CanalineL-Canaline baseL-Homoserine, O-amino-O-Amino-L-homoserineSCHEMBL440858T7H2XP1ZNSTC-149360UNII-T7H2XP1ZNSZINC45359652-amino-4-(aminooxy)butanoic acid,8ci
Cross References
Trusted external identifiers retained for this final record.
Cas
496-93-5
Herb
HBIN019528HBIN005309
Tcmid
3059
Sym Map
SMIT14560
Tcm Id
15957159581595919024190251902619027190281902919030245348707
Pub Chem
441443
Tcmbank
TCMBANKIN000741TCMBANKIN006938
Etcm Ingredient
Canaline
Itcmdb Generated
ITX-INGREDIENT-08718C4B3C8D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
Mol Wt
134.135
Smiles
C(CON)C(C(=O)O)N
Mol Log P
-1.321299999999999
Version
v1,v2
In Ch Ikey
FQPGMQABJNQLLF-VKHMYHEASA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.414
Num Hacceptors
4
Isomeric Smiles
C(CON)[C@@H](C(=O)O)N
Canonical Smiles
C(CON)C(C(=O)O)N
Herb Alias Names
L-Canaline496-93-5O-Amino-L-homoserine(S)-2-Amino-4-(aminooxy)butanoic acidL-Homoserine, O-amino-L-Canaline base(2S)-2-amino-4-(aminooxy)butanoic acid(2S)-2-amino-4-aminooxybutanoic acidT7H2XP1ZNS
Molecular Weight
134.070
Molecular Weight
134.13 g/mol
Molecule Formula
C4H10N2O3
Molecular Formula
C4H10N2O3
Molecular Formula
C4H10N2O3
Molecular Formula
C4H10N2O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.414