Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14259
- Core Entity Id
- 19017
- Source Entity Count
- 1
- Preferred Name
- Chitinase
- Name En
- Pubchem Id
- 86223064
- Smiles Canonical
- CC1=NN=C(S1)CNCCN2C(=O)C3=C4C(=C(C=C3)N(C)C)C=CC=C4C2=O
- Molecular Formula
- C20H21N5O2S
- Molecular Weight
- 395.4880
- Inchikey
- MZVBLDCRQKXSHR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H21N5O2S/c1-12-22-23-17(28-12)11-21-9-10-25-19(26)14-6-4-5-13-16(24(2)3)8-7-15(18(13)14)20(25)27/h4-8,21H,9-11H2,1-3H3
- Isomeric Smiles
- CC1=NN=C(S1)CNCCN2C(=O)C3=C4C(=C(C=C3)N(C)C)C=CC=C4C2=O
- Cas Id
- Ob Score
- Mol Logp
- 2.4515
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chitinase
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Chitinase
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chitinase
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chitinase
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
chitinase
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1579991-63-1
Role
alias
Source
HERB_v2
Preferred
No
Name
1579991-63-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(Dimethylamino)-2-(2-{[(5-Methyl-1,3,4-Thiadiazol-2-Yl)methyl]amino}ethyl)-1h-Benzo[de]isoquinoline-1,3(2h)-Dione
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(dimethylamino)-2-(2-(((5-methyl-1,3,4-thiadiazol-2-yl)methyl)amino)ethyl)-1h-benzo[de]isoquinoline-1,3(2h)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(dimethylamino)-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzo[de]isoquinoline-1,3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(dimethylamino)-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzo[de]isoquinoline-1,3-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030526594
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030526594
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50507467
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50507467
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4544229
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4544229
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-3502
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-3502
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chitinase-IN-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Chitinase-IN-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701107010
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701107010
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1579991-63-16-(Dimethylamino)-2-(2-{[(5-Methyl-1,3,4-Thiadiazol-2-Yl)methyl]amino}ethyl)-1h-Benzo[de]isoquinoline-1,3(2h)-Dione6-(dimethylamino)-2-(2-(((5-methyl-1,3,4-thiadiazol-2-yl)methyl)amino)ethyl)-1h-benzo[de]isoquinoline-1,3(2h)-dione6-(dimethylamino)-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzo[de]isoquinoline-1,3-dioneAKOS030526594BDBM50507467CHEMBL4544229CS-3502Chitinase-IN-2DTXSID701107010
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020341
Tcmid
23851
Sym Map
SMIT22905
Pub Chem
86223064
Tcmbank
TCMBANKIN016825
Itcmdb Generated
ITX-INGREDIENT-7117A0F25E50
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H21N5O2S/c1-12-22-23-17(28-12)11-21-9-10-25-19(26)14-6-4-5-13-16(24(2)3)8-7-15(18(13)14)20(25)27/h4-8,21H,9-11H2,1-3H3
Mol Wt
395.4880000000001
Smiles
CC1=NN=C(S1)CNCCN2C(=O)C3=C4C(=C(C=C3)N(C)C)C=CC=C4C2=O
Mol Log P
2.45152
Version
v2
In Ch Ikey
MZVBLDCRQKXSHR-UHFFFAOYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.51
Num Hacceptors
7
Isomeric Smiles
CC1=NN=C(S1)CNCCN2C(=O)C3=C4C(=C(C=C3)N(C)C)C=CC=C4C2=O
Canonical Smiles
CC1=NN=C(S1)CNCCN2C(=O)C3=C4C(=C(C=C3)N(C)C)C=CC=C4C2=O
Herb Alias Names
Chitinase-IN-21579991-63-1CHEMBL45442296-(Dimethylamino)-2-(2-{[(5-Methyl-1,3,4-Thiadiazol-2-Yl)methyl]amino}ethyl)-1h-Benzo[de]isoquinoline-1,3(2h)-Dione6-(dimethylamino)-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methylamino]ethyl]benzo[de]isoquinoline-1,3-dione6-(dimethylamino)-2-(2-(((5-methyl-1,3,4-thiadiazol-2-yl)methyl)amino)ethyl)-1h-benzo[de]isoquinoline-1,3(2h)-dioneDTXSID701107010BDBM50507467AKOS030526594CS-3502
Molecular Formula
C20H21N5O2S
Molecular Formula
C20H21N5O2S
Num Rotatable Bonds
6