Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 8Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15911
- Core Entity Id
- 20853
- Source Entity Count
- 1
- Preferred Name
- Cyclo-(phe-val)
- Name En
- Pubchem Id
- 139766
- Smiles Canonical
- CC(C)C1C(=O)NC(C(=O)N1)CC2=CC=CC=C2
- Molecular Formula
- C14H18N2O2
- Molecular Weight
- 246.3100
- Inchikey
- OQQPOHUVAQPSHJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H18N2O2/c1-9(2)12-14(18)15-11(13(17)16-12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,15,18)(H,16,17)
- Isomeric Smiles
- CC(C)C1C(=O)NC(C(=O)N1)CC2=CC=CC=C2
- Cas Id
- Ob Score
- Mol Logp
- 0.8683
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclo-(Phe-Val)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cyclo-(Phe-Val)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclo-(Phe-Val)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyclo-(phe-val)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclo-(phe-val)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cyclo-(phe-val)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14474-71-6
Role
alias
Source
HERB_v2
Preferred
No
Name
14474-71-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Piperazinedione, 3-benzyl-6-isopropyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Piperazinedione, 3-benzyl-6-isopropyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Benzyl-6-isopropyl-2,5-piperazinedione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Benzyl-6-isopropyl-2,5-piperazinedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-benzyl-6-isopropylpiperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-benzyl-6-isopropylpiperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-benzyl-6-propan-2-ylpiperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-benzyl-6-propan-2-ylpiperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
Antibacterial agent 134
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antibacterial agent 134
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclo(Phe-Val)
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclo(Phe-Val)
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60932398
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60932398
Role
alias
Source
HERB_v2
Preferred
No
Name
OQQPOHUVAQPSHJ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
OQQPOHUVAQPSHJ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL162018
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL162018
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
14474-71-62,5-Piperazinedione, 3-benzyl-6-isopropyl-3-Benzyl-6-isopropyl-2,5-piperazinedione3-benzyl-6-isopropylpiperazine-2,5-dione3-benzyl-6-propan-2-ylpiperazine-2,5-dioneAntibacterial agent 134Cyclo(Phe-Val)DTXSID60932398OQQPOHUVAQPSHJ-UHFFFAOYSA-NSCHEMBL162018
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022346
Tcmid
4527
Sym Map
SMIT14869
Pub Chem
139766
Tcmbank
TCMBANKIN044583
Etcm Ingredient
Cyclo-(Phe-Val)
Itcmdb Generated
ITX-INGREDIENT-36FF7A4745F4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H18N2O2/c1-9(2)12-14(18)15-11(13(17)16-12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,15,18)(H,16,17)
Mol Wt
246.31
Smiles
CC(C)C1C(=O)NC(C(=O)N1)CC2=CC=CC=C2
Mol Log P
0.8683
Version
v1,v2
In Ch Ikey
OQQPOHUVAQPSHJ-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/04528.mol2
Reference
2487
Num Hdonors
2
Drug Likeness
0.831
Num Hacceptors
2
Isomeric Smiles
CC(C)C1C(=O)NC(C(=O)N1)CC2=CC=CC=C2
Canonical Smiles
CC(C)C1C(=O)NC(C(=O)N1)CC2=CC=CC=C2
Herb Alias Names
14474-71-6Cyclo(Phe-Val)2,5-Piperazinedione, 3-benzyl-6-isopropyl-3-Benzyl-6-isopropyl-2,5-piperazinedione3-benzyl-6-propan-2-ylpiperazine-2,5-dioneAntibacterial agent 1343-benzyl-6-isopropylpiperazine-2,5-dioneSCHEMBL162018DTXSID60932398OQQPOHUVAQPSHJ-UHFFFAOYSA-N
Molecular Weight
246.140
Molecular Weight
246.3 g/mol
Molecule Formula
C14H18N2O2
Molecular Formula
C14H18N2O2
Molecular Formula
C14H18N2O2
Molecular Formula
C14H18N2O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.054
Quantitative Estimate Of Drug Likeness（Qed）
0.831