Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 5Target: 1Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28784
- Core Entity Id
- 35180
- Source Entity Count
- 1
- Preferred Name
- Oxidase
- Name En
- Pubchem Id
- 71464583
- Smiles Canonical
- C1=C(C(=CC(=O)C1=O)NCCCCC(C(=O)O)N)CC(C(=O)O)N
- Molecular Formula
- C15H21N3O6
- Molecular Weight
- 339.3480
- Inchikey
- ATSBFAGKFWTGFG-UWVGGRQHSA-N
- Inchi
- InChI=1S/C15H21N3O6/c16-9(14(21)22)3-1-2-4-18-11-7-13(20)12(19)6-8(11)5-10(17)15(23)24/h6-7,9-10,18H,1-5,16-17H2,(H,21,22)(H,23,24)/t9-,10-/m0/s1
- Isomeric Smiles
- C1=C(C(=CC(=O)C1=O)NCCCC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -1.0777
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oxidase
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Oxidase
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oxidase
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oxidase
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
oxidase
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(alphaS)-alpha-Amino-6-(((5S)-5-amino-5-carboxypentyl)amino)-3,4-dioxo-1,5-cyclohexadiene-1-propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(alphaS)-alpha-Amino-6-(((5S)-5-amino-5-carboxypentyl)amino)-3,4-dioxo-1,5-cyclohexadiene-1-propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
047HO35WM6
Role
alias
Source
HERB_v2
Preferred
No
Name
047HO35WM6
Role
alias
Source
itcmdb_public
Preferred
No
Name
178989-72-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
178989-72-5
Role
alias
Source
HERB_v2
Preferred
No
Name
5'-(N(6)-L-lysine)-L-tyrosylquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
5'-(N(6)-L-lysine)-L-tyrosylquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
LTQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
LTQ
Role
alias
Source
HERB_v2
Preferred
No
Name
N(6)-{6-[(2S)-2-amino-2-carboxyethyl]-3,4-dioxocyclohexa-1,5-dien-1-yl}-L-lysine
Role
alias
Source
HERB_v2
Preferred
No
Name
N(6)-{6-[(2S)-2-amino-2-carboxyethyl]-3,4-dioxocyclohexa-1,5-dien-1-yl}-L-lysine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-047HO35WM6
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-047HO35WM6
Role
alias
Source
HERB_v2
Preferred
No
Name
lysine tyrosylquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
lysine tyrosylquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
lysyl oxidase cofactor
Role
alias
Source
HERB_v2
Preferred
No
Name
lysyl oxidase cofactor
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(alphaS)-alpha-Amino-6-(((5S)-5-amino-5-carboxypentyl)amino)-3,4-dioxo-1,5-cyclohexadiene-1-propanoic acid047HO35WM6178989-72-55'-(N(6)-L-lysine)-L-tyrosylquinoneLTQN(6)-{6-[(2S)-2-amino-2-carboxyethyl]-3,4-dioxocyclohexa-1,5-dien-1-yl}-L-lysineUNII-047HO35WM6lysine tyrosylquinonelysyl oxidase cofactor
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038434
Tcmid
23586
Sym Map
SMIT18393
Pub Chem
71464583
Tcmbank
TCMBANKIN003734
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H21N3O6/c16-9(14(21)22)3-1-2-4-18-11-7-13(20)12(19)6-8(11)5-10(17)15(23)24/h6-7,9-10,18H,1-5,16-17H2,(H,21,22)(H,23,24)/t9-,10-/m0/s1
Mol Wt
339.3480000000001
Smiles
C1=C(C(=CC(=O)C1=O)NCCCCC(C(=O)O)N)CC(C(=O)O)N
Mol Log P
-1.077699999999997
Version
v1,v2
In Ch Ikey
ATSBFAGKFWTGFG-UWVGGRQHSA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.188
Num Hacceptors
7
Isomeric Smiles
C1=C(C(=CC(=O)C1=O)NCCCC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N
Canonical Smiles
C1=C(C(=CC(=O)C1=O)NCCCCC(C(=O)O)N)CC(C(=O)O)N
Herb Alias Names
lysine tyrosylquinoneLysine tyrosyl quinonelysyl oxidase cofactor047HO35WM65'-(N(6)-L-lysine)-L-tyrosylquinoneUNII-047HO35WM6LTQ178989-72-5N(6)-{6-[(2S)-2-amino-2-carboxyethyl]-3,4-dioxocyclohexa-1,5-dien-1-yl}-L-lysine(alphaS)-alpha-Amino-6-(((5S)-5-amino-5-carboxypentyl)amino)-3,4-dioxo-1,5-cyclohexadiene-1-propanoic acid
Molecular Formula
C15H21N3O6
Num Rotatable Bonds
10