ITCMDBv1
IngredientID 5365

(3s,6s)-3-(benzyl)-6-(4-hydroxybenzyl)piperazine-2,5-quinone

C18H18N2O3

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Herb: 5Ingredient: 1Target: 22Links: 29
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5365
Core Entity Id
9152
Source Entity Count
1
Preferred Name
(3s,6s)-3-(benzyl)-6-(4-hydroxybenzyl)piperazine-2,5-quinone
Name En
Pubchem Id
11438306
Smiles Canonical
C1=CC=C(C=C1)CC2C(=O)NC(C(=O)N2)CC3=CC=C(C=C3)O
Molecular Formula
C18H18N2O3
Molecular Weight
310.3530
Inchikey
GRWVBLRIPRGGPD-HOTGVXAUSA-N
Inchi
InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22)/t15-,16-/m0/s1
Isomeric Smiles
C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC=C(C=C3)O
Cas Id
Ob Score
46.8889
Mol Logp
1.1606
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
4
Drug Likeness
0.7930
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(3S,6S)-3-(Benzyl)-6-(4-Hydroxybenzyl)Piperazine-2,5-Quinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3S,6S)-3-(Benzyl)-6-(4-Hydroxybenzyl)Piperazine-2,5-Quinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,6S)-3-(benzyl)-6-(4-hydroxybenzyl)piperazine-2,5-quinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3S,6S)-3-(benzyl)-6-(4-hydroxybenzyl)piperazine-2,5-quinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,6s)-3-(benzyl)-6-(4-hydroxybenzyl)piperazine-2,5-quinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3s,6s)-3-(benzyl)-6-(4-hydroxybenzyl)piperazine-2,5-quinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-(phenylmethyl)piperazine-2,5-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:71611
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:71611
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL191426
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL191426
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL25309402
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL25309402
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyclo(L-Phe-L-Tyr)
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclo(L-Phe-L-Tyr)
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyclo(L-Tyr-L-Phe)
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclo(L-Tyr-L-Phe)
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyclo(L-phenylalanyl-L-tyrosyl)
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclo(L-phenylalanyl-L-tyrosyl)
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyclo(L-tyrosyl-L-phenylalanyl)
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclo(L-tyrosyl-L-phenylalanyl)
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyclo(Phe-Tyr)
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclo(Phe-Tyr)
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyclo(TyrPhe)
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclo(TyrPhe)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclo-(Phe-Tyr)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cyclo-(phe-tyr)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cyclo-(phe-tyr)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5147-17-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclo(Tyr-Phe)
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001346099
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-6948
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13563456
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-(phenylmethyl)piperazine-2,5-dione(3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dioneCHEBI:71611CHEMBL191426SCHEMBL25309402cyclo(L-Phe-L-Tyr)cyclo(L-Tyr-L-Phe)cyclo(L-phenylalanyl-L-tyrosyl)cyclo(L-tyrosyl-L-phenylalanyl)cyclo(Phe-Tyr)cyclo(TyrPhe)Cyclo-(Phe-Tyr)3-Benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione3-benzyl-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione5147-17-1Cyclo(Tyr-Phe)DTXSID001346099FS-6948SCHEMBL13563456

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009689HBIN022345
Npass
NPC82963
Tcmid
4526
Tcmsp
MOL006957
Sym Map
SMIT08489SMIT14868
Pub Chem
1143830644198062
Tcmbank
TCMBANKIN012879TCMBANKIN049515
Etcm Ingredient
(3S,6S)-3-(benzyl)-6-(4-hydroxybenzyl)piperazine-2,5-quinoneCyclo-(Phe-Tyr)cyclo(Phe-Tyr)
Itcmdb Generated
ITX-INGREDIENT-7BEDF434C167ITX-INGREDIENT-62FF4255C224ITX-INGREDIENT-C2078B64312E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22)/t15-,16-/m0/s1
Mol Wt
310.353
Smiles
C1=CC=C(C=C1)CC2C(=O)NC(C(=O)N2)CC3=CC=C(C=C3)O
Mol Log P
1.1606
Version
v1,v2
In Ch Ikey
GRWVBLRIPRGGPD-HOTGVXAUSA-N
Ob Score
46.88889546.888895246.889
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/04527.mol2
Reference
2487, 4551
Num Hdonors
3
Drug Likeness
0.793
Num Hacceptors
3
Isomeric Smiles
C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC=C(C=C3)O
Molecule Weight
310.38
Canonical Smiles
C1=CC=C(C=C1)CC2C(=O)NC(C(=O)N2)CC3=CC=C(C=C3)O
Herb Alias Names
cyclo(L-Tyr-L-Phe)cyclo(L-tyrosyl-L-phenylalanyl)CHEBI:71611CHEMBL191426(3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dionecyclo(L-phenylalanyl-L-tyrosyl)cyclo(Phe-Tyr)cyclo(TyrPhe)cyclo(L-Phe-L-Tyr)SCHEMBL25309402
Molecular Weight
310.130
Molecular Weight
310.38
Molecule Formula
C18H18N2O3
Molecular Formula
C18H18N2O3
Molecular Formula
C18H18N2O3
Molecular Formula
C18H18N2O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.382
Quantitative Estimate Of Drug Likeness（Qed）
0.793