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Herb: 7Ingredient: 1Target: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15718
- Core Entity Id
- 20638
- Source Entity Count
- 1
- Preferred Name
- Cyclo ala-ala
- Name En
- Pubchem Id
- 165356
- Smiles Canonical
- C[C@@H]1NC(=O)[C@@H](C)NC1=O
- Molecular Formula
- C6H10N2O2
- Molecular Weight
- 142.1580
- Inchikey
- WWISPHBAYBECQZ-IMJSIDKUSA-N
- Inchi
- InChI=1S/C6H10N2O2/c1-3-5(9)8-4(2)6(10)7-3/h3-4H,1-2H3,(H,7,10)(H,8,9)/t3-,4-/m0/s1
- Isomeric Smiles
- C[C@H]1C(=O)N[C@H](C(=O)N1)C
- Cas Id
- Ob Score
- Mol Logp
- -0.9906
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4560
- Polar Surface Area
- 58.2000
- Molecular Volume
- 112.5000
- Alogp
- -0.9130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclo Ala-Ala
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cyclo Ala-Ala
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cyclo ala-ala
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclo ala-ala
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclo-(Ala-Ala)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclo-(Ala-Ala)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
金铁锁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN TIE SUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tuniclike Psammosilene
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3s,6s)-3,6-dimethylpiperazine-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3s,6s)-3,6-dimethylpiperazine-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Piperazinedione, 3,6-dimethyl-, (3S,6S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Piperazinedione, 3,6-dimethyl-, (3S,6S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5845-61-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
5845-61-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclo (L-Ala-L-ala)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclo(-Ala-Ala)
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclo(-Ala-Ala)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclo(L-Ala-L-Ala)
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclo(alanylalanyl)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclo(alanylalanyl)
Role
alias
Source
HERB_v2
Preferred
No
Name
I07ZA8HQ1E
Role
alias
Source
itcmdb_public
Preferred
No
Name
I07ZA8HQ1E
Role
alias
Source
HERB_v2
Preferred
No
Name
NXP0G10PQ5
Role
alias
Source
HERB_v2
Preferred
No
Name
NXP0G10PQ5
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyclo(l-alanyl-l-alanyl)
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclo(l-alanyl-l-alanyl)
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cyclo-(Ala-Ala)金铁锁JIN TIE SUOTuniclike Psammosilene(3s,6s)-3,6-dimethylpiperazine-2,5-dione2,5-Piperazinedione, 3,6-dimethyl-, (3S,6S)-5845-61-4Cyclo (L-Ala-L-ala)Cyclo(-Ala-Ala)Cyclo(L-Ala-L-Ala)Cyclo(alanylalanyl)I07ZA8HQ1ENXP0G10PQ5cyclo(l-alanyl-l-alanyl)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022110HBIN022111
Tcmid
260744461
Sym Map
SMIT19024SMIT23214
Pub Chem
165356
Tcmbank
TCMBANKIN044405TCMBANKIN050444
Etcm Ingredient
Cyclo-(Ala-Ala)
Itcmdb Generated
ITX-INGREDIENT-2B9DC62A62B8ITX-INGREDIENT-E41F4277963F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.32192
Jx
2.49577
Jy
2.67281
Bic
0.64768
Cic
1
Phi
1.61055
Sic
0.69896
Log D
-0.913
Sc 0
10
Sc 1
10
Sc 2
14
Type
Other ingredients
Alog P
-0.913
Chi 0
7.72361
Chi 1
4.60906
Chi 2
4.38053
In Ch I
InChI=1S/C6H10N2O2/c1-3-5(9)8-4(2)6(10)7-3/h3-4H,1-2H3,(H,7,10)(H,8,9)/t3-,4-/m0/s1
Mol Wt
142.158
Pmi X
32.8045
Energy
11.29
Sc 3 C
4
Sc 3 P
16
Smiles
[C@]1([H])(C([H])([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])[H])C(=O)N1[H]
Zagreb
48
Chi 3 C
0.9428
Chi 3 P
3.42994
Chi V 0
5.97119
Chi V 1
3.21764
Chi V 2
2.46055
Kappa 1
8.1
Kappa 2
2.93877
Kappa 3
1.75
Mol Log P
-0.9905999999999999
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
34.593
Chi 3 Ch
0
Dipole X
3e-05
Dipole Y
-5e-05
Dipole Z
-0.00015
Iac Mean
1.68547
In Ch Ikey
WWISPHBAYBECQZ-IMJSIDKUSA-N
Is Chiral
0
Suppress
0
Tcm Name
金铁锁
Admet Bbb
-1.389
Chi V 3 C
0.40652
Chi V 3 P
1.50409
Es Sum D O
21.648
Es Sum T N
0
E Adj Equ
85.5451
E Adj Mag
134.606
Hba Count
2
Hbd Count
2
Iac Total
33.7095
Jurs Rasa
0.51726
Jurs Rncg
0.24557
Jurs Rncs
4.18944
Jurs Rpcg
0.35337
Jurs Rpcs
2.13374
Jurs Rpsa
0.48273
Jurs Sasa
284.36
Jurs Tasa
147.089
Jurs Tpsa
137.271
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
38.996
Shadow Xz
25.3435
Shadow Yz
21.7443
Shadow Nu
1.83618
Tcm Name2
JIN TIE SUO
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/1808.mol2/TCM_database/2007_3d_all/04462.mol2
Reference
790, 898790, 898, 2106
Chi V 3 Ch
0
Dipole Mag
0.00016
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
7.05185
Kappa 2 Am
2.28386
Kappa 3 Am
1.28175
Num Hdonors
2
Num Chains
4
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
-0.237
Es Sum S Ch3
3.303
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
5.055
Es Sum Sss N
0
Jurs Dpsa 1
-203.207
Jurs Dpsa 3
45.4484
Jurs Fnsa 1
0.8573
Jurs Fnsa 2
-1.0557
Jurs Fnsa 3
-0.14029
Jurs Fpsa 1
0.14269
Jurs Fpsa 2
0.09387
Jurs Fpsa 3
0.01954
Jurs Pnsa 1
243.784
Jurs Pnsa 2
-300.198
Jurs Pnsa 3
-39.8915
Jurs Ppsa 1
40.5764
Jurs Ppsa 3
5.55686
Jurs Wnsa 1
69.3223
Jurs Wnsa 2
-85.3644
Jurs Wnsa 3
-11.3436
Jurs Wpsa 1
11.5383
Jurs Wpsa 3
1.58015
Num Pi Bonds
0
Tcm Name En
Tuniclike Psammosilene Tuniclike Psammosilene
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.772
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
-0.913
Admet Ext Ppb
-7.23634
Drug Likeness
0.456
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
2
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
10
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.42484
Shadow Xyfrac
0.71285
Shadow Xzfrac
0.74772
Shadow Yzfrac
0.72987
Strain Energy
6.16
Es Count Ss Ch2
0
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
142.074
Molecular Sasa
299.21
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.88895
Shadow Ylength
6.93421
Shadow Zlength
4.29638
Admet Bbb Level
3
Isomeric Smiles
C[C@H]1C(=O)N[C@H](C(=O)N1)C
Molecular Savol
261.298
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.87732
Admet Solubility
-0.029
Canonical Smiles
CC1C(=O)NC(C(=O)N1)C
Herb Alias Names
Cyclo(-Ala-Ala)5845-61-4(3s,6s)-3,6-dimethylpiperazine-2,5-dioneCyclo(alanylalanyl)Cyclo(L-Ala-L-Ala)cyclo(l-alanyl-l-alanyl)2,5-Piperazinedione, 3,6-dimethyl-, (3S,6S)-I07ZA8HQ1ENXP0G10PQ5Cyclo (L-Ala-L-ala)
Minimized Energy
5.13
Molecular Weight
142.070
Molecular Volume
112.5
Molecular Weight
142.156142.16 g/mol
Num Macro Chains
0
Molecular Formula
C6H10N2O2
Molecular Formula
C6H10N2O2
Molecular Formula
C6H10N2O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
100.504
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-0.456
Admet Ext Hepatotoxic
0.346592
Admet Unknown Alog P98
0
Molecular Surface Area
153.63
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
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
0.335
Admet Ext Ppb Applicability#Md
12.6905
Fda Maximum Daily Dose (Fdamdd)
0.021
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.5407
Admet Ext Ppb Applicability#Mdpvalue
0.015276
Molecular Fractional Polar Surface Area
0.378
Admet Ext Hepatotoxic Applicability#Md
7.15067
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.049991
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.991744
Quantitative Estimate Of Drug Likeness（Qed）
0.456