ITCMDBv1
IngredientID 3627

3,6-di(4-hydroxy) benzyl-2,5-dioxopiperazine

C18H18N2O4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3627
Core Entity Id
7217
Source Entity Count
1
Preferred Name
3,6-di(4-hydroxy) benzyl-2,5-dioxopiperazine
Name En
Pubchem Id
11267350
Smiles Canonical
O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1
Molecular Formula
C18H18N2O4
Molecular Weight
326.3520
Inchikey
NGPCLOGFGKJCBP-HOTGVXAUSA-N
Inchi
InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1
Isomeric Smiles
C1=CC(=CC=C1C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC=C(C=C3)O)O
Cas Id
Ob Score
Mol Logp
0.8662
Num H Donors
4
Num H Acceptors
4
Num Rotatable Bonds
4
Drug Likeness
0.6700
Polar Surface Area
98.6600
Molecular Volume
250.3800
Alogp
1.7150

Names

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

Name
3,6-Di(4-Hydroxy) Benzyl-2,5-Dioxopiperazine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,6-Di(4-hydroxy) benzyl-2,5-dioxopiperazine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,6-di(4-hydroxy) benzyl-2,5-dioxopiperazine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,6-di(4-hydroxy) benzyl-2,5-dioxopiperazine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,6-di(4-hydroxy)benzyl-2,5-dioxopiperazine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
冬虫夏草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cordyceps sinensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cordyceps sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
10125-11-8
Role
alias
Source
HERB_v2
Preferred
No
Name
10125-11-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Piperazinedione, 3,6-bis[(4-hydroxyphenyl)methyl]-, (3S,6S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Piperazinedione, 3,6-bis[(4-hydroxyphenyl)methyl]-, (3S,6S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65063
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65063
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL189558
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL189558
Role
alias
Source
itcmdb_public
Preferred
No
Name
CYY
Role
alias
Source
HERB_v2
Preferred
No
Name
CYY
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclo(L-tyrosyl-L-tyrosyl)
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclo(L-tyrosyl-L-tyrosyl)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Di-cyclotyrosine
Role
alias
Source
HERB_v2
Preferred
No
Name
Di-cyclotyrosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyclo(L-tyrosyl-L-tyrosine)
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclo(L-tyrosyl-L-tyrosine)
Role
alias
Source
itcmdb_public
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3,6-di(4-hydroxy)benzyl-2,5-dioxopiperazine冬虫夏草Cordyceps sinensis(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione(3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione10125-11-82,5-Piperazinedione, 3,6-bis[(4-hydroxyphenyl)methyl]-, (3S,6S)-CHEBI:65063CHEMBL189558CYYCyclo(L-tyrosyl-L-tyrosyl)Di-cyclotyrosinecyclo(L-tyrosyl-L-tyrosine)13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007707
Npass
NPC311737
Tcmid
5769
Sym Map
SMIT15102
Pub Chem
11267350
Tcmbank
TCMBANKIN015121
Etcm Ingredient
3,6-Di(4-hydroxy) benzyl-2,5-dioxopiperazine
Itcmdb Generated
ITX-INGREDIENT-4ED12C1E9664ITX-INGREDIENT-53E814C2B11F

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.75162
Jx
1.58182
Jy
1.64592
Bic
0.54086
Cic
1.83333
Phi
4.59378
Sic
0.60014
Log D
1.699
Sc 0
24
Sc 1
26
Sc 2
36
Type
Other ingredients
Alog P
1.715
Chi 0
17.1041
Chi 1
11.508
Chi 2
10.6693
In Ch I
InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1
Mol Wt
326.352
Pmi X
179.007
Energy
42.29
Sc 3 C
8
Sc 3 P
44
Smiles
c1([H])c(O[H])c([H])c([H])c(C([H])([H])[C@]2([H])C(=O)N([H])[C@@]([H])(C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])C(=O)N2[H])c1[H]
Zagreb
124
37 Flag
37
Chi 3 C
1.79033
Chi 3 P
8.50156
Chi V 0
12.8986
Chi V 1
7.6765
Chi V 2
5.86349
C Count
18
Kappa 1
18.7811
Kappa 2
8.5895
Kappa 3
5.25
Mol Log P
0.866199999999999
N Count
2
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
87.22
Chi 3 Ch
0
Dipole X
-5.53833
Dipole Y
3.54848
Dipole Z
-0.07427
Iac Mean
1.58
In Ch Ikey
NGPCLOGFGKJCBP-HOTGVXAUSA-N
Is Chiral
0
Suppress
0
Tcm Name
冬虫夏草
Admet Bbb
-1.235
Chi V 3 C
0.70674
Chi V 3 P
4.01829
Es Sum D O
24.501
Es Sum T N
0
E Adj Equ
330.763
E Adj Mag
444.235
Hba Count
2
Hbd Count
4
Iac Total
66.36
Jurs Rasa
0.59348
Jurs Rncg
0.15551
Jurs Rncs
8.09805
Jurs Rpcg
0.28592
Jurs Rpcs
1.7955
Jurs Rpsa
0.40651
Jurs Sasa
522.131
Jurs Tasa
309.878
Jurs Tpsa
212.253
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
88.2896
Shadow Xz
57.6519
Shadow Yz
35.3902
Shadow Nu
3.21893
Tcm Name2
Cordyceps sinensis
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/冬虫夏草/Cordyceps sinensis/structure/3,6-di(4-hydroxy)benzyl-2,5-dioxopiperazine.mol2
Chi V 3 Ch
0
Dipole Mag
6.57802
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
18.567
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.1681
Kappa 2 Am
6.81902
Kappa 3 Am
3.99636
Num Hdonors
4
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
13.066
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.018
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.461
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
5.496
Es Sum Sss N
0
Jurs Dpsa 1
-419.724
Jurs Dpsa 3
80.4023
Jurs Fnsa 1
0.90193
Jurs Fnsa 2
-2.09327
Jurs Fnsa 3
-0.1417
Jurs Fpsa 1
0.09806
Jurs Fpsa 2
0.07996
Jurs Fpsa 3
0.01228
Jurs Pnsa 1
470.928
Jurs Pnsa 2
-1092.96
Jurs Pnsa 3
-73.9859
Jurs Ppsa 1
51.2036
Jurs Ppsa 3
6.41644
Jurs Wnsa 1
245.886
Jurs Wnsa 2
-570.669
Jurs Wnsa 3
-38.6303
Jurs Wpsa 1
26.735
Jurs Wpsa 3
3.35022
Num Pi Bonds
0
Tcm Name En
Cordyceps sinensis
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
101.852
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.729
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.254
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
1.715
Admet Ext Ppb
-22.1802
Drug Likeness
0.67
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
18
Organic Count
24
Rad Of Gyration
3.97964
Shadow Xyfrac
0.55497
Shadow Xzfrac
0.74531
Shadow Yzfrac
0.71607
Strain Energy
36.54
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
326.127
Molecular Sasa
526.286
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7795
Shadow Ylength
10.0819
Shadow Zlength
4.90207
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=CC=C1C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC=C(C=C3)O)O
Molecular Savol
465.096
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.68125
Admet Solubility
-2.5
Canonical Smiles
C1=CC(=CC=C1CC2C(=O)NC(C(=O)N2)CC3=CC=C(C=C3)O)O
Herb Alias Names
10125-11-8(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dioneCyclo(L-tyrosyl-L-tyrosyl)CHEBI:650632,5-Piperazinedione, 3,6-bis[(4-hydroxyphenyl)methyl]-, (3S,6S)-cyclo(L-tyrosyl-L-tyrosine)CHEMBL189558(3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dioneCYYDi-cyclotyrosine
Minimized Energy
5.75
Molecular Weight
326.130
Molecular Volume
250.38
Molecular Weight
326.347
Molecule Formula
C18H18N2O4
Num Macro Chains
0
Molecular Formula
C18H18N2O4
Molecular Formula
C18H18N2O4
Molecular Formula
C18H18N2O4
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
171.507
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.577
Admet Ext Hepatotoxic
-3.5509
Admet Unknown Alog P98
0
Molecular Surface Area
315.43
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
98.66
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.325
Admet Ext Ppb Applicability#Md
12.8968
Fda Maximum Daily Dose (Fdamdd)
0.360
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.7772
Admet Ext Ppb Applicability#Mdpvalue
0.007934
Molecular Fractional Polar Surface Area
0.312
Admet Ext Hepatotoxic Applicability#Md
8.88157
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.033186
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.517226
Quantitative Estimate Of Drug Likeness（Qed）
0.670