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
- 15843
- Core Entity Id
- 20779
- Source Entity Count
- 1
- Preferred Name
- Cyclo-(ile-val)
- Name En
- Pubchem Id
- 10443165
- Smiles Canonical
- CCC(C)C1C(=O)NC(C(=O)N1)C(C)C
- Molecular Formula
- C11H20N2O2
- Molecular Weight
- 212.2930
- Inchikey
- XIQXUFYJMBDYSU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H20N2O2/c1-5-7(4)9-11(15)12-8(6(2)3)10(14)13-9/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14)
- Isomeric Smiles
- CCC(C)C1C(=O)NC(C(=O)N1)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 0.6717
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclo-(Ile-Val)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclo-(Ile-Val)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cyclo-(Ile-Val)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyclo-(ile-val)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclo-(ile-val)
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
104068-43-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
104068-43-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Piperazinedione, 3-(1-methylethyl)-6-(1-methylpropyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Piperazinedione, 3-(1-methylethyl)-6-(1-methylpropyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(sec-butyl)-6-isopropylpiperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(sec-butyl)-6-isopropylpiperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-butan-2-yl-6-propan-2-ylpiperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-butan-2-yl-6-propan-2-ylpiperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS012403654
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS012403654
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclo(Ile-Val)
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclo(Ile-Val)
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50439982
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50439982
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-6938
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-6938
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17867144
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17867144
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
三七SAN QISanchi104068-43-12,5-Piperazinedione, 3-(1-methylethyl)-6-(1-methylpropyl)-3-(sec-butyl)-6-isopropylpiperazine-2,5-dione3-butan-2-yl-6-propan-2-ylpiperazine-2,5-dioneAKOS012403654Cyclo(Ile-Val)DTXSID50439982FS-6938SCHEMBL17867144
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022273
Tcmid
4500
Sym Map
SMIT14853
Pub Chem
10443165
Tcmbank
TCMBANKIN005006
Etcm Ingredient
Cyclo-(Ile-Val)
Itcmdb Generated
ITX-INGREDIENT-33435A251258ITX-INGREDIENT-8C23F84E5BBE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H20N2O2/c1-5-7(4)9-11(15)12-8(6(2)3)10(14)13-9/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14)
Mol Wt
212.293
Mol Log P
0.6716999999999995
Version
v1,v2
In Ch Ikey
XIQXUFYJMBDYSU-UHFFFAOYSA-N
Suppress
0
Tcm Name
三七
Tcm Name2
SAN QI
Mol2 Path
/TCM_database/2007_3d_all/04501.mol2
Reference
2487, 4551
Num Hdonors
2
Tcm Name En
Sanchi
Drug Likeness
0.722
Num Hacceptors
2
Isomeric Smiles
CCC(C)C1C(=O)NC(C(=O)N1)C(C)C
Canonical Smiles
CCC(C)C1C(=O)NC(C(=O)N1)C(C)C
Herb Alias Names
104068-43-1Cyclo(Ile-Val)2,5-Piperazinedione, 3-(1-methylethyl)-6-(1-methylpropyl)-3-butan-2-yl-6-propan-2-ylpiperazine-2,5-dione3-(butan-2-yl)-6-(propan-2-yl)piperazine-2,5-dione3-(sec-butyl)-6-isopropylpiperazine-2,5-dioneSCHEMBL17867144DTXSID50439982AKOS012403654FS-6938
Molecular Weight
212.150
Molecule Formula
C11H20N2O2
Molecular Formula
C11H20N2O2
Molecular Formula
C11H20N2O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.722