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Herb: 6Ingredient: 1Target: 17Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4572
- Core Entity Id
- 8272
- Source Entity Count
- 1
- Preferred Name
- Cyclo-(leu-val)
- Name En
- Pubchem Id
- 138543
- Smiles Canonical
- CC(C)CC1C(=O)NC(C(=O)N1)C(C)C
- Molecular Formula
- C11H20N2O2
- Molecular Weight
- 212.2930
- Inchikey
- UPOUGDHEEGKEGS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H20N2O2/c1-6(2)5-8-10(14)13-9(7(3)4)11(15)12-8/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14)
- Isomeric Smiles
- CC(C)CC1C(=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
- 58.2000
- Molecular Volume
- 185.5600
- Alogp
- 1.2300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclo-(Leu-Val)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Isopropyl-6-Isobutyl-2,5-Dioxopiperazine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Isopropyl-6-isobutyl-2,5-dioxopiperazine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-isopropyl-6-isobutyl-2,5-dioxopiperazine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-isopropyl-6-isobutyl-2,5-dioxopiperazine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-isopropyl-6-isobutyl-2,5-dioxopiperazine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclo-(Leu-Val)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclo-(Leu-Val)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyclo-(leu-val)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclo-(leu-val)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cyclo-(ile-val); 3-isopropyl-6-isobutyl-2,5-dioxopiperazine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cyclo-(leu-val)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
冬虫夏草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DONG CHONG XIA CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Aweto (Chinese Caterpillar Fungus)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-(2-methylpropyl)-6-propan-2-ylpiperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2-methylpropyl)-6-propan-2-ylpiperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Isobutyl-6-isopropylpiperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Isobutyl-6-isopropylpiperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Isopropyl-6-(2-methyl-propyl)-2,5-piperazinedione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Isopropyl-6-(2-methyl-propyl)-2,5-piperazinedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5625-50-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
5625-50-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS012403840
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS012403840
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclo(Leu-Val)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclo(Leu-Val)
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclo(leucylvalyl)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclo(leucylvalyl)
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20971682
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20971682
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-6958
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-6958
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6440744
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6440744
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Isopropyl-6-Isobutyl-2,5-Piperazinedione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-isopropyl-6-isobutyl-2,5-piperazinedione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL4460333
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Isopropyl-6-Isobutyl-2,5-Dioxopiperazinecyclo-(ile-val); 3-isopropyl-6-isobutyl-2,5-dioxopiperazine冬虫夏草DONG CHONG XIA CAOAweto (Chinese Caterpillar Fungus)3-(2-methylpropyl)-6-propan-2-ylpiperazine-2,5-dione3-Isobutyl-6-isopropylpiperazine-2,5-dione3-Isopropyl-6-(2-methyl-propyl)-2,5-piperazinedione5625-50-3AKOS012403840Cyclo(Leu-Val)Cyclo(leucylvalyl)DTXSID20971682FS-6958SCHEMBL64407443-Isopropyl-6-Isobutyl-2,5-PiperazinedioneCHEMBL4460333
Cross References
Trusted external identifiers retained for this final record.
Cas
5625-50-3
Herb
HBIN008771HBIN022296HBIN008772
Npass
NPC94877
Tcmid
116214509
Tcmsp
MOL013140
Sym Map
SMIT14858SMIT16067SMIT13832
Pub Chem
138543124306166
Tcmbank
TCMBANKIN041544TCMBANKIN046177TCMBANKIN060652TCMBANKIN020999
Etcm Ingredient
3-isopropyl-6-isobutyl-2,5-dioxopiperazineCyclo-(Leu-Val)3-isopropyl-6-isobutyl-2,5-piperazinedione
Itcmdb Generated
ITX-INGREDIENT-5B97334A8497ITX-INGREDIENT-735D388BBCF7ITX-INGREDIENT-79358D52EA3BITX-INGREDIENT-EFBD7E666C64ITX-INGREDIENT-4E2C90CE186A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.05656
Jx
2.60844
Jy
2.74056
Bic
0.74779
Cic
0.85032
Phi
3.71541
Sic
0.78235
Log D
1.23
Sc 0
15
Sc 1
15
Sc 2
21
Type
Other ingredients
Alog P
1.23
Chi 0
11.5854
Chi 1
6.96843
Chi 2
6.38323
In Ch I
InChI=1S/C11H20N2O2/c1-6(2)5-8-10(14)13-9(7(3)4)11(15)12-8/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14)
Mol Wt
212.293
Pmi X
53.9356
Energy
8.22
Sc 3 C
6
Sc 3 P
26
Smiles
CC(C)CC1C(=O)NC(C(=O)N1)C(C)CCCC(C)C1C(=O)NC(C(=O)N1)C(C)C
Zagreb
72
37 Flag
37
Chi 3 C
1.3126
Chi 3 P
4.98086
Chi V 0
9.833
Chi V 1
5.57702
Chi V 2
4.60206
C Count
11
Kappa 1
13.0667
Kappa 2
5.36507
Kappa 3
2.98224
Mol Log P
0.6716999999999995
N Count
2
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
57.186
Chi 3 Ch
0
Dipole X
-0.93394
Dipole Y
-0.18265
Dipole Z
-0.88987
Iac Mean
1.45807
In Ch Ikey
UPOUGDHEEGKEGS-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
冬虫夏草
Admet Bbb
-0.727
Chi V 3 C
0.85355
Chi V 3 P
3.04011
Es Sum D O
23.415
Es Sum T N
0
E Adj Equ
156.25
E Adj Mag
226.477
Hba Count
2
Hbd Count
2
Iac Total
51.0326
Jurs Rasa
0.71391
Jurs Rncg
0.20269
Jurs Rncs
2.34961
Jurs Rpcg
0.34814
Jurs Rpcs
2.43846
Jurs Rpsa
0.28608
Jurs Sasa
387.37
Jurs Tasa
276.548
Jurs Tpsa
110.822
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
61.9652
Shadow Xz
39.8905
Shadow Yz
23.2653
Shadow Nu
3.06649
Tcm Name2
DONG CHONG XIA CAO
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2007_3d_all/04510.mol2/TCM_database/2007_3d_all/11624.mol2
Reference
4462660, 2487
Chi V 3 Ch
0
Dipole Mag
1.30286
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.0117
Kappa 2 Am
4.63972
Kappa 3 Am
2.48986
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.114
Es Sum S Ch3
7.834
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
5.577
Es Sum Sss N
0
Jurs Dpsa 1
-324.09
Jurs Dpsa 3
47.1419
Jurs Fnsa 1
0.91832
Jurs Fnsa 2
-1.36752
Jurs Fnsa 3
-0.10824
Jurs Fpsa 1
0.08167
Jurs Fpsa 2
0.05468
Jurs Fpsa 3
0.01346
Jurs Pnsa 1
355.73
Jurs Pnsa 2
-529.733
Jurs Pnsa 3
-41.9257
Jurs Ppsa 1
31.6399
Jurs Ppsa 3
5.21623
Jurs Wnsa 1
137.799
Jurs Wnsa 2
-205.203
Jurs Wnsa 3
-16.2407
Jurs Wpsa 1
12.2563
Jurs Wpsa 3
2.02061
Num Pi Bonds
0
Tcm Name En
Aweto (Chinese Caterpillar Fungus)
Admet Psa 2 D
60.222
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.879
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.427
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
1.23
Admet Ext Ppb
-7.60743
Drug Likeness
0.722
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
4
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
2
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
1.91767
Shadow Xyfrac
0.69047
Shadow Xzfrac
0.78458
Shadow Yzfrac
0.79497
Strain Energy
5.48
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
212.152
Molecular Sasa
403.725
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4864
Shadow Ylength
7.18723
Shadow Zlength
4.07187
Admet Bbb Level
3
Isomeric Smiles
CC(C)CC1C(=O)NC(C(=O)N1)C(C)C
Molecular Savol
346.932
Molecule Weight
212.33
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.39514
Admet Solubility
-2.031
Canonical Smiles
CC(C)CC1C(=O)NC(C(=O)N1)C(C)C
Herb Alias Names
5625-50-33-Isopropyl-6-(2-methyl-propyl)-2,5-piperazinedioneCyclo(Leu-Val)3-(2-methylpropyl)-6-propan-2-ylpiperazine-2,5-dioneCyclo(leucylvalyl)3-Isobutyl-6-isopropylpiperazine-2,5-dioneSCHEMBL6440744DTXSID20971682AKOS012403840FS-6958
Minimized Energy
2.74
Molecular Weight
212.150
Molecular Volume
185.56
Molecular Weight
212.289212.29 g/mol
Molecule Formula
C11H20N2O2C12H8N2O4
Num Macro Chains
0
Molecular Formula
C11H20N2O2
Molecular Formula
C11H20N2O2
Molecular Formula
C11H20N2O2
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
100.504
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.061
Admet Ext Hepatotoxic
-0.655593
Admet Unknown Alog P98
0
Molecular Surface Area
244.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
58.2
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.248
Admet Ext Ppb Applicability#Md
12.4647
Fda Maximum Daily Dose (Fdamdd)
0.0210.022
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.0049
Admet Ext Ppb Applicability#Mdpvalue
0.02954
Molecular Fractional Polar Surface Area
0.238
Admet Ext Hepatotoxic Applicability#Md
7.36688
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.021933
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.981565
Quantitative Estimate Of Drug Likeness（Qed）
0.722