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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46406
- Core Entity Id
- 89417
- Source Entity Count
- 1
- Preferred Name
- acetamino-6-isobutyl-2,5-dioxopiperazine
- Name En
- Pubchem Id
- 163079368
- Smiles Canonical
- CC[C@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)CC1=O
- Molecular Formula
- C11H18N2O3
- Molecular Weight
- 226.2720
- Inchikey
- PAAZAXUMIQKCEE-NYNCVSEMSA-N
- Inchi
- InChI=1S/C11H18N2O3/c1-3-6(2)10-8(14)4-7(5-9(12)15)11(16)13-10/h6-7,10H,3-5H2,1-2H3,(H2,12,15)(H,13,16)/t6-,7+,10+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.1980
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 89.2600
- Molecular Volume
- 187.9600
- Alogp
- -0.1980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
acetamino-6-isobutyl-2,5-dioxopiperazine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
acetamino-6-isobutyl-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
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.
冬虫夏草Cordyceps sinensis13.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.
Tcmbank
TCMBANKIN021661
Etcm Ingredient
acetamino-6-isobutyl-2,5-dioxopiperazine
Itcmdb Generated
ITX-INGREDIENT-7DF890F3D9E7ITX-INGREDIENT-BF0B29FA5F1A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.28063
Jx
2.57399
Jy
2.69593
Bic
0.77229
Cic
0.71936
Phi
4.03718
Sic
0.82015
Log D
-0.198
Sc 0
16
Sc 1
16
Sc 2
22
Alog P
-0.198
Chi 0
12.2925
Chi 1
7.45159
Chi 2
6.86498
Pmi X
64.637
Energy
7.48
Sc 3 C
6
Sc 3 P
26
Smiles
C([H])([H])([H])C([H])([H])[C@@]([H])([C@]1(N([H])C(=O)[C@@]([H])(C([H])([H])C(N([H])[H])=O)C([H])([H])C1=O)[H])C([H])([H])[H]
Zagreb
76
37 Flag
37
Chi 3 C
1.4181
Chi 3 P
5.00313
Chi V 0
9.65546
Chi V 1
5.56671
Chi V 2
4.40958
C Count
11
Kappa 1
14.0625
Kappa 2
6.07438
Kappa 3
3.76923
N Count
2
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
58.001
Chi 3 Ch
0
Dipole X
-1.31089
Dipole Y
-0.8084
Dipole Z
-0.17898
Iac Mean
1.56195
Is Chiral
0
Tcm Name
冬虫夏草
Admet Bbb
-1.659
Chi V 3 C
0.68896
Chi V 3 P
3.12358
Es Sum D O
34.122
Es Sum T N
0
E Adj Equ
169.466
E Adj Mag
240.215
Hba Count
3
Hbd Count
2
Iac Total
53.1065
Jurs Rasa
0.50654
Jurs Rncg
0.19562
Jurs Rncs
10.9964
Jurs Rpcg
0.28067
Jurs Rpcs
1.89815
Jurs Rpsa
0.49345
Jurs Sasa
399.568
Jurs Tasa
202.399
Jurs Tpsa
197.169
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
63.9776
Shadow Xz
44.2433
Shadow Yz
25.4325
Shadow Nu
2.96582
Tcm Name2
Cordyceps sinensis
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/冬虫夏草/Cordyceps sinensis/structure/acetamino-6-isobutyl-2,5-dioxopiperazine.mol2
Chi V 3 Ch
0
Dipole Mag
1.55046
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
12.6784
Kappa 2 Am
5.09486
Kappa 3 Am
3.04816
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
3
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
-0.779
Es Sum S Ch3
3.899
Es Sum S Nh2
5.021
Es Sum S Nh3
0
Es Sum Ss Nh
2.676
Es Sum Sss N
0
Jurs Dpsa 1
-243.542
Jurs Dpsa 3
69.1096
Jurs Fnsa 1
0.80475
Jurs Fnsa 2
-1.35398
Jurs Fnsa 3
-0.15691
Jurs Fpsa 1
0.19524
Jurs Fpsa 2
0.15047
Jurs Fpsa 3
0.01605
Jurs Pnsa 1
321.555
Jurs Pnsa 2
-541.005
Jurs Pnsa 3
-62.6936
Jurs Ppsa 1
78.013
Jurs Ppsa 3
6.41601
Jurs Wnsa 1
128.483
Jurs Wnsa 2
-216.168
Jurs Wnsa 3
-25.0503
Jurs Wpsa 1
31.1715
Jurs Wpsa 3
2.56363
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
91.252
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
0.908
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.85
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
-0.198
Admet Ext Ppb
-8.71856
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
3
Es Count S Ch3
2
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
6
Organic Count
16
Rad Of Gyration
2.15998
Shadow Xyfrac
0.61463
Shadow Xzfrac
0.71611
Shadow Yzfrac
0.72463
Strain Energy
5.35
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
226.132
Molecular Sasa
411.87
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.5365
Shadow Ylength
7.68967
Shadow Zlength
4.56415
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
3
Molecular Savol
356.674
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.65714
Admet Solubility
-0.937
Minimized Energy
2.13
Molecular Weight
226.130
Molecular Volume
187.96
Molecular Weight
226.272
Num Macro Chains
0
Molecular Formula
C11H18N2O3
Molecular Formula
C11H18N2O3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
164.788
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.847
Admet Ext Hepatotoxic
-2.08915
Admet Unknown Alog P98
0
Molecular Surface Area
248.1
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
89.26
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.4
Admet Ext Ppb Applicability#Md
12.5352
Fda Maximum Daily Dose (Fdamdd)
0.872
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.874
Admet Ext Ppb Applicability#Mdpvalue
0.024206
Molecular Fractional Polar Surface Area
0.359
Admet Ext Hepatotoxic Applicability#Md
9.43244
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.027897
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.2577
Quantitative Estimate Of Drug Likeness（Qed）
0.559