Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15863
- Core Entity Id
- 20800
- Source Entity Count
- 1
- Preferred Name
- Cyclo-(leu-ile)
- Name En
- Pubchem Id
- 63103176
- Smiles Canonical
- CCC(C)C1C(=O)NC(C(=O)N1)CC(C)C
- Molecular Formula
- C12H22N2O2
- Molecular Weight
- 226.3200
- Inchikey
- CCMDAWLYCNFDFN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H22N2O2/c1-5-8(4)10-12(16)13-9(6-7(2)3)11(15)14-10/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)
- Isomeric Smiles
- CCC(C)C1C(=O)NC(C(=O)N1)CC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.0618
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclo-(Leu-Ile)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cyclo-(Leu-Ile)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cyclo-(Leu-Ile)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyclo-(Leu-Ile)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclo-(leu-ile)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclo-(leu-ile)
Role
preferred
Source
HERB_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
3-(2-methylpropyl)-6-(sec-butyl)piperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2-methylpropyl)-6-(sec-butyl)piperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(sec-Butyl)-6-isobutylpiperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(sec-Butyl)-6-isobutylpiperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
91741-17-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
91741-17-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS012403841
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS012403841
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:203084
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:203084
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclo(Ile-Leu)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclo(Ile-Leu)
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-6957
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-6957
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
三七SAN QISanchi3-(2-methylpropyl)-6-(sec-butyl)piperazine-2,5-dione3-(sec-Butyl)-6-isobutylpiperazine-2,5-dione3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione91741-17-2AKOS012403841CHEBI:203084Cyclo(Ile-Leu)FS-6957
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022292
Tcmid
4505
Sym Map
SMIT14855
Pub Chem
63103176
Tcmbank
TCMBANKIN041461
Etcm Ingredient
Cyclo-(Leu-Ile)
Itcmdb Generated
ITX-INGREDIENT-E914FDB122A3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H22N2O2/c1-5-8(4)10-12(16)13-9(6-7(2)3)11(15)14-10/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)
Mol Wt
226.32
Mol Log P
1.061799999999999
Version
v1,v2
In Ch Ikey
CCMDAWLYCNFDFN-UHFFFAOYSA-N
Suppress
0
Tcm Name
三七
Tcm Name2
SAN QI
Mol2 Path
/TCM_database/2007_3d_all/04506.mol2
Reference
2487
Num Hdonors
2
Tcm Name En
Sanchi
Drug Likeness
0.753
Num Hacceptors
2
Isomeric Smiles
CCC(C)C1C(=O)NC(C(=O)N1)CC(C)C
Canonical Smiles
CCC(C)C1C(=O)NC(C(=O)N1)CC(C)C
Herb Alias Names
Cyclo(Ile-Leu)91741-17-2CHEBI:203084AKOS012403841FS-69573-(sec-Butyl)-6-isobutylpiperazine-2,5-dione3-butan-2-yl-6-(2-methylpropyl)piperazine-2,5-dione3-(2-methylpropyl)-6-(sec-butyl)piperazine-2,5-dione
Molecular Weight
226.170
Molecular Weight
226.32 g/mol
Molecule Formula
C12H22N2O2
Molecular Formula
C12H22N2O2
Molecular Formula
C12H22N2O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.753