Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18737
- Core Entity Id
- 24005
- Source Entity Count
- 1
- Preferred Name
- Ethyl n-docosanoylanthranilate
- Name En
- Pubchem Id
- 5317244
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=CC=CC=C1C(=O)OCC
- Molecular Formula
- C31H53NO3
- Molecular Weight
- 487.7690
- Inchikey
- ZCKYIMVVSFEAIM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H53NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30(33)32-29-26-24-23-25-28(29)31(34)35-4-2/h23-26H,3-22,27H2,1-2H3,(H,32,33)
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=CC=CC=C1C(=O)OCC
- Cas Id
- Ob Score
- Mol Logp
- 9.6237
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 23
- Drug Likeness
- 0.1230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethyl N-Docosanoylanthranilate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl N-docosanoylanthranilate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ethyl n-docosanoylanthranilate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl n-docosanoylanthranilate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ethyl n-docosanoylanthranilate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
209523-04-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
209523-04-6
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50415721
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50415721
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl 2-(docosanoylamino)benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl 2-(docosanoylamino)benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyln-docosanoylanthranilate
Role
alias
Source
TCMBank
Preferred
No
Name
西藏秦艽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI ZANG QIN JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tibet Gentian
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
209523-04-6DTXSID50415721ethyl 2-(docosanoylamino)benzoateethyln-docosanoylanthranilate西藏秦艽XI ZANG QIN JIAOTibet Gentian
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025954
Npass
NPC124841
Tcmid
304617434
Sym Map
SMIT23865
Pub Chem
5317244
Tcmbank
TCMBANKIN020550TCMBANKIN051279
Etcm Ingredient
Ethyl N-docosanoylanthranilate
Itcmdb Generated
ITX-INGREDIENT-6903E256C788ITX-INGREDIENT-99FDFD13033AITX-INGREDIENT-2E4CBA8B90F8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C31H53NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30(33)32-29-26-24-23-25-28(29)31(34)35-4-2/h23-26H,3-22,27H2,1-2H3,(H,32,33)
Mol Wt
487.7690000000002
Smiles
CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=CC=CC=C1C(=O)OCC
Mol Log P
9.6237
Version
v2
In Ch Ikey
ZCKYIMVVSFEAIM-UHFFFAOYSA-N
Suppress
0
Tcm Name
西藏秦艽
Tcm Name2
XI ZANG QIN JIAO
Mol2 Path
/TCM_database/2003_3d_all/2927.mol2
Reference
702
Num Hdonors
1
Tcm Name En
Tibet Gentian
Drug Likeness
0.123
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=CC=CC=C1C(=O)OCC
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCC(=O)NC1=CC=CC=C1C(=O)OCC
Herb Alias Names
ethyl 2-(docosanoylamino)benzoate209523-04-6DTXSID50415721
Molecular Weight
487.400
Molecular Weight
487.8 g/mol
Molecular Formula
C31H53NO3
Molecular Formula
C31H53NO3
Molecular Formula
C31H53NO3
Num Rotatable Bonds
23
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.123