Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27225
- Core Entity Id
- 33447
- Source Entity Count
- 1
- Preferred Name
- N-butyl pyroglutamate
- Name En
- Pubchem Id
- 107609
- Smiles Canonical
- CCCCOC(=O)C1CCC(=O)N1
- Molecular Formula
- C9H15NO3
- Molecular Weight
- 185.2230
- Inchikey
- QBBAJUQOYIURHA-ZETCQYMHSA-N
- Inchi
- InChI=1S/C9H15NO3/c1-2-3-6-13-9(12)7-4-5-8(11)10-7/h7H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
- Isomeric Smiles
- CCCCOC(=O)[C@@H]1CCC(=O)N1
- Cas Id
- Ob Score
- Mol Logp
- 0.6083
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Butyl Pyroglutamate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-butyl pyroglutamate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-butyl pyroglutamate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
n-Butyl pyroglutamate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
n-Butyl pyroglutamate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sanchi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4931-68-4
Role
alias
Source
HERB_v2
Preferred
No
Name
4931-68-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyl (S)-()-2-pyrrolidone-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyl (S)-(-)-2-pyrrolidone-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyl 5-oxo-L-prolinate
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyl 5-oxo-L-prolinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2270704
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2270704
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60197768
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60197768
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 225-568-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 225-568-9
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6205684
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6205684
Role
alias
Source
itcmdb_public
Preferred
No
Name
butyl (2S)-5-oxopyrrolidine-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
butyl (2S)-5-oxopyrrolidine-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyl-2-pyrrolidone-5-carboxylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
butyl-2-pyrrolidone-5-carboxylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
61450-21-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS006230059
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyl 5-oxo-DL-prolinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2270703
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50977016
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 262-802-9
Role
alias
Source
HERB_v2
Preferred
No
Name
QBBAJUQOYIURHA-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL813807
Role
alias
Source
HERB_v2
Preferred
No
Name
butyl 2-pyrrolidone-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
butyl 5-oxopyrrolidine-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
三七SAN QISanchi4931-68-4Butyl (S)-()-2-pyrrolidone-5-carboxylateButyl (S)-(-)-2-pyrrolidone-5-carboxylateButyl 5-oxo-L-prolinateCHEMBL2270704DTXSID60197768EINECS 225-568-9SCHEMBL6205684butyl (2S)-5-oxopyrrolidine-2-carboxylateButyl-2-pyrrolidone-5-carboxylate61450-21-3AKOS006230059Butyl 5-oxo-DL-prolinateCHEMBL2270703DTXSID50977016EINECS 262-802-9QBBAJUQOYIURHA-UHFFFAOYSA-NSCHEMBL813807butyl 2-pyrrolidone-5-carboxylatebutyl 5-oxopyrrolidine-2-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036451HBIN019100
Npass
NPC73836NPC135042
Tcmid
280433088
Sym Map
SMIT14539
Pub Chem
1076094460732
Tcmbank
TCMBANKIN027827TCMBANKIN016926TCMBANKIN061212
Etcm Ingredient
n-Butyl pyroglutamate
Itcmdb Generated
ITX-INGREDIENT-46D3496CABE9ITX-INGREDIENT-572206492FED
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H15NO3/c1-2-3-6-13-9(12)7-4-5-8(11)10-7/h7H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
Mol Wt
185.223
Smiles
CCCCOC(=O)C1CCC(=O)N1
Mol Log P
0.6082999999999998
Version
v1,v2
In Ch Ikey
QBBAJUQOYIURHA-ZETCQYMHSA-N
Suppress
0
Tcm Name
三七
Tcm Name2
SAN QI
Mol2 Path
/TCM_database/2007_3d_all/02804.mol2
Reference
2487
Num Hdonors
1
Tcm Name En
Sanchi
Drug Likeness
0.515
Num Hacceptors
3
Isomeric Smiles
CCCCOC(=O)[C@@H]1CCC(=O)N1
Canonical Smiles
CCCCOC(=O)C1CCC(=O)N1
Herb Alias Names
4931-68-4Butyl 5-oxo-L-prolinateButyl (S)-(-)-2-pyrrolidone-5-carboxylatebutyl (2S)-5-oxopyrrolidine-2-carboxylateButyl (S)-()-2-pyrrolidone-5-carboxylateEINECS 225-568-9SCHEMBL6205684CHEMBL2270704DTXSID60197768
Molecular Weight
185.110
Molecular Weight
185.22 g/mol
Molecule Formula
C9H15NO3
Molecular Formula
C9H15NO3
Molecular Formula
C9H15NO3
Molecular Formula
C9H15NO3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.040
Quantitative Estimate Of Drug Likeness（Qed）
0.481