ITCMDBv1
IngredientID 54285

L-Asparagine

C4H8N2O3

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Herb: 5Ingredient: 1Target: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
54285
Core Entity Id
97296
Source Entity Count
1
Preferred Name
L-Asparagine
Name En
Pubchem Id
439600
Smiles Canonical
NC(=O)C[C@@H](N)C(=O)O
Molecular Formula
C4H8N2O3
Molecular Weight
132.1180
Inchikey
DCXYFEDJOCDNAF-UWTATZPHSA-N
Inchi
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
-4.4080
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
Polar Surface Area
106.4100
Molecular Volume
102.8900
Alogp
-4.4080

Names

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

Name
L-Asparagine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L-Asparagine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-Asparagine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-Asparagine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
天门冬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN MEN DONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cochinchinese Asparagus
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

天门冬TIAN MEN DONGCochinchinese Asparagus

Cross References

Trusted external identifiers retained for this final record.

Sym Map
SMIT24963
Tcmbank
TCMBANKIN052041
Etcm Ingredient
L-Asparagine
Itcmdb Generated
ITX-INGREDIENT-367752366D2CITX-INGREDIENT-BEAEC6542F3FITX-INGREDIENT-D071ECFE7E1D

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.72548
Jx
3.4257
Jy
3.69767
Bic
0.82045
Cic
0.44444
Phi
2.82869
Sic
0.85979
Log D
-4.297
Sc 0
9
Sc 1
8
Sc 2
10
Type
Other ingredients,Metabolic ingredients
Alog P
-4.408
Chi 0
7.43915
Chi 1
4.03658
Chi 2
3.85084
Pmi X
20.4948
Energy
4.37
Sc 3 C
3
Sc 3 P
8
Smiles
C([H])([H])([C@](N([H])[H])([H])C(=O)O[H])C(N([H])[H])=O
Zagreb
36
Chi 3 C
0.97728
Chi 3 P
1.98126
Chi V 0
4.70286
Chi V 1
2.30434
Chi V 2
1.61516
Kappa 1
9
Kappa 2
3.92
Kappa 3
4.5
Sc 3 Ch
0
Version
v2
Alog P Mr
22.812
Chi 3 Ch
0
Dipole X
0.47395
Dipole Y
-1.48231
Dipole Z
-0.83075
Iac Mean
1.80776
Is Chiral
0
Suppress
0
Tcm Name
天门冬
Chi V 3 C
0.25388
Chi V 3 P
0.73829
Es Sum D O
19.895
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
2
Hbd Count
2
Iac Total
30.732
Jurs Rasa
0.12114
Jurs Rncg
0.21723
Jurs Rncs
10.8001
Jurs Rpcg
0.43377
Jurs Rpcs
3.35261
Jurs Rpsa
0.87885
Jurs Sasa
273.136
Jurs Tasa
33.0891
Jurs Tpsa
240.047
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
36.8005
Shadow Xz
26.8795
Shadow Yz
17.3947
Shadow Nu
2.20955
Tcm Name2
TIAN MEN DONG
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/672.mol2
Reference
658, 661
Chi V 3 Ch
0
Dipole Mag
1.76408
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
8.098
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.06
Kappa 2 Am
3.15859
Kappa 3 Am
3.62657
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
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
-1.918
Es Sum S Ch3
0
Es Sum S Nh2
10
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-175.077
Jurs Dpsa 3
74.73
Jurs Fnsa 1
0.82049
Jurs Fnsa 2
-1.2483
Jurs Fnsa 3
-0.25159
Jurs Fpsa 1
0.1795
Jurs Fpsa 2
0.1141
Jurs Fpsa 3
0.02201
Jurs Pnsa 1
224.107
Jurs Pnsa 2
-340.955
Jurs Pnsa 3
-68.7173
Jurs Ppsa 1
49.0298
Jurs Ppsa 3
6.01269
Jurs Wnsa 1
61.2116
Jurs Wnsa 2
-93.1273
Jurs Wnsa 3
-18.7692
Jurs Wpsa 1
13.3918
Jurs Wpsa 3
1.64228
Num Pi Bonds
0
Tcm Name En
Cochinchinese Asparagus
Admet Psa 2 D
108.497
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.311
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.165
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
-1.929
Admet Ext Ppb
-10.3849
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
0
Es Count S Nh2
2
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
1.65219
Shadow Xyfrac
0.66479
Shadow Xzfrac
0.71221
Shadow Yzfrac
0.69431
Strain Energy
3.47
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
132.053
Molecular Sasa
284.088
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.13183
Shadow Ylength
6.06187
Shadow Zlength
4.13287
Admet Bbb Level
4
Molecular Savol
248.81
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.96579
Admet Solubility
1.185
Minimized Energy
0.9
Molecular Weight
132.050
Molecular Volume
102.89
Molecular Weight
132.118
Num Macro Chains
0
Molecular Formula
C4H8N2O3
Molecular Formula
C4H8N2O3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
210.894
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.342
Admet Ext Hepatotoxic
-7.13492
Admet Unknown Alog P98
0
Molecular Surface Area
147.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
106.41
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.742
Admet Ext Ppb Applicability#Md
11.2612
Fda Maximum Daily Dose (Fdamdd)
0.005
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.9172
Admet Ext Ppb Applicability#Mdpvalue
0.354538
Molecular Fractional Polar Surface Area
0.721
Admet Ext Hepatotoxic Applicability#Md
8.26529
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.802122
Quantitative Estimate Of Drug Likeness（Qed）
0.424