Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 22Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15948
- Core Entity Id
- 20895
- Source Entity Count
- 1
- Preferred Name
- Cyclo-(val-tyr)
- Name En
- Pubchem Id
- 44197922
- Smiles Canonical
- CC(C)C1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O
- Molecular Formula
- C14H18N2O3
- Molecular Weight
- 262.3090
- Inchikey
- LMDVFSHGYANGRP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H18N2O3/c1-8(2)12-14(19)15-11(13(18)16-12)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7H2,1-2H3,(H,15,19)(H,16,18)
- Isomeric Smiles
- CC(C)C1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O
- Cas Id
- Ob Score
- 122.7920
- Mol Logp
- 0.5739
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclo-(Val-Tyr)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cyclo-(Val-Tyr)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyclo-(val-tyr)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclo-(val-tyr)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cyclo-(val-tyr)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cyclo-(val-tyr)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
21754-25-6
Role
alias
Source
HERB_v2
Preferred
No
Name
21754-25-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(4-hydroxyphenyl)methyl]-6-isopropylpiperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(4-hydroxyphenyl)methyl]-6-isopropylpiperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(4-hydroxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(4-hydroxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclo(Tyr-Val)
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclo(Tyr-Val)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclo(Val-Tyr)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclo(Val-Tyr)
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501347359
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501347359
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21128764
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21128764
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
21754-25-63-[(4-hydroxyphenyl)methyl]-6-isopropylpiperazine-2,5-dione3-[(4-hydroxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dioneCyclo(Tyr-Val)Cyclo(Val-Tyr)DTXSID501347359SCHEMBL21128764
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022387
Tcmsp
MOL006958
Sym Map
SMIT08490
Pub Chem
44197922
Tcmbank
TCMBANKIN032818
Etcm Ingredient
cyclo-(val-tyr)
Itcmdb Generated
ITX-INGREDIENT-B718E47B136E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H18N2O3/c1-8(2)12-14(19)15-11(13(18)16-12)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7H2,1-2H3,(H,15,19)(H,16,18)
Mol Wt
262.309
Smiles
CC(C)C1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O
Mol Log P
0.5739000000000001
Version
v1,v2
In Ch Ikey
LMDVFSHGYANGRP-UHFFFAOYSA-N
Ob Score
122.791979122.7919793122.792
Suppress
0
Num Hdonors
3
Drug Likeness
0.745
Num Hacceptors
3
Isomeric Smiles
CC(C)C1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O
Molecule Weight
262.34
Canonical Smiles
CC(C)C1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O
Herb Alias Names
Cyclo(Tyr-Val)21754-25-63-[(4-hydroxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione3-[(4-hydroxyphenyl)methyl]-6-(propan-2-yl)piperazine-2,5-dioneCyclo(Val-Tyr)SCHEMBL21128764DTXSID5013473593-[(4-hydroxyphenyl)methyl]-6-isopropylpiperazine-2,5-dione
Molecular Weight
262.130
Molecular Weight
262.3 g/mol
Molecular Formula
C14H18N2O3
Molecular Formula
C14H18N2O3
Molecular Formula
C14H18N2O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.063
Quantitative Estimate Of Drug Likeness（Qed）
0.745