Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28604
- Core Entity Id
- 34979
- Source Entity Count
- 1
- Preferred Name
- Ophthalmicacid
- Name En
- Pubchem Id
- 7018721
- Smiles Canonical
- CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
- Molecular Formula
- C11H19N3O6
- Molecular Weight
- 289.2880
- Inchikey
- JCMUOFQHZLPHQP-BQBZGAKWSA-N
- Inchi
- InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1
- Isomeric Smiles
- CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -1.7259
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.3370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ophthalmic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ophthalmicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ophthalmicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ophthalmicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3A60475Q1Q
Role
alias
Source
HERB_v2
Preferred
No
Name
3A60475Q1Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
495-27-2
Role
alias
Source
HERB_v2
Preferred
No
Name
495-27-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:84058
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:84058
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40895053
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40895053
Role
alias
Source
HERB_v2
Preferred
No
Name
L-gamma-Glutamyl-L-alpha-aminobutyrylglycine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-gamma-Glutamyl-L-alpha-aminobutyrylglycine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ophthalmic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ophthalmic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3A60475Q1Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3A60475Q1Q
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Glu-alpha-aminobutyryl-gly
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Glu-alpha-aminobutyryl-gly
Role
alias
Source
itcmdb_public
Preferred
No
Name
gamma-Glutamyl-alpha-amino-n-butyrylglycine
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Glutamyl-alpha-amino-n-butyrylglycine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ophthalmic acid3A60475Q1Q495-27-2CHEBI:84058DTXSID40895053L-gamma-Glutamyl-L-alpha-aminobutyrylglycineUNII-3A60475Q1Qgamma-Glu-alpha-aminobutyryl-glygamma-Glutamyl-alpha-amino-n-butyrylglycine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038215
Npass
NPC38183
Tcmid
16143
Pub Chem
7018721
Tcmbank
TCMBANKIN004045
Etcm Ingredient
Ophthalmic acid
Itcmdb Generated
ITX-INGREDIENT-E0852604BD83
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1
Mol Wt
289.288
Smiles
CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Mol Log P
-1.725899999999998
In Ch Ikey
JCMUOFQHZLPHQP-BQBZGAKWSA-N
Num Hdonors
5
Drug Likeness
0.337
Num Hacceptors
5
Isomeric Smiles
CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
Canonical Smiles
CCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Herb Alias Names
Ophthalmic acid495-27-2gamma-Glu-alpha-aminobutyryl-glyUNII-3A60475Q1QL-gamma-Glutamyl-L-alpha-aminobutyrylglycine3A60475Q1Qgamma-Glutamyl-alpha-amino-n-butyrylglycineCHEBI:84058DTXSID40895053
Molecular Weight
289.130
Molecular Weight
289.29 g/mol
Molecular Formula
C11H19N3O6
Molecular Formula
C11H19N3O6
Molecular Formula
C11H19N3O6
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.337