Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 51062
- Core Entity Id
- 94073
- Source Entity Count
- 1
- Preferred Name
- NG-monomethyl-L-arginine
- Name En
- Pubchem Id
- 2733510
- Smiles Canonical
- C/N=C(\N)NCCC[C@@H](N)C(=O)O
- Molecular Formula
- C7H16N4O2
- Molecular Weight
- 188.2280
- Inchikey
- NTNWOCRCBQPEKQ-RXMQYKEDSA-N
- Inchi
- InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -3.6250
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 113.7200
- Molecular Volume
- 161.2000
- Alogp
- -3.6250
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
NG-monomethyl-L-arginine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
NG-monomethyl-L-arginine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
豨莶草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
毛梗豨莶 Siegesbeckia glabrescens
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siegesbeckia herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and heat clearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
豨莶草毛梗豨莶 Siegesbeckia glabrescensSiegesbeckia herb15.祛风湿药(23-26)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN036672
Etcm Ingredient
NG-monomethyl-L-arginine
Itcmdb Generated
ITX-INGREDIENT-4F3C48A2D725ITX-INGREDIENT-616ACE570502
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.2389
Jx
3.24199
Jy
3.46078
Bic
0.85069
Cic
0.46153
Phi
5.82428
Sic
0.87527
Log D
-3.674
Sc 0
13
Sc 1
12
Sc 2
14
Alog P
-3.625
Chi 0
10.2676
Chi 1
6.07458
Chi 2
5.01917
Pmi X
22.5918
Energy
6.27
Sc 3 C
3
Sc 3 P
13
Smiles
O([H])C([C@@]([H])(C([H])([H])C([H])([H])C([H])([H])N([H])\C(=N\C([H])([H])[H])\N([H])[H])N([H])[H])=O
Zagreb
52
37 Flag
37
Chi 3 C
0.85771
Chi 3 P
3.44138
Chi V 0
7.65604
Chi V 1
4.02103
Chi V 2
2.62258
C Count
7
Kappa 1
13
Kappa 2
7.40816
Kappa 3
7.10059
N Count
4
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
42.739
Chi 3 Ch
0
Dipole X
-2.76207
Dipole Y
-0.94975
Dipole Z
-0.78482
Iac Mean
1.62861
Is Chiral
0
Tcm Name
豨莶草
Chi V 3 C
0.2351
Chi V 3 P
1.55612
Es Sum D O
10.289
Es Sum T N
0
E Adj Equ
102.337
E Adj Mag
134.606
Hba Count
2
Hbd Count
3
Iac Total
47.23
Jurs Rasa
0.40804
Jurs Rncg
0.18482
Jurs Rncs
9.18886
Jurs Rpcg
0.50675
Jurs Rpcs
3.91662
Jurs Rpsa
0.59195
Jurs Sasa
380.01
Jurs Tasa
155.06
Jurs Tpsa
224.95
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
55.5645
Shadow Xz
42.7076
Shadow Yz
17.7293
Shadow Nu
3.47354
Tcm Name2
毛梗豨莶 Siegesbeckia glabrescens
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/豨莶草/毛梗豨莶 Siegesbeckia glabrescens/structure/3D/NG-monomethyl-L-arginine.mol2
Chi V 3 Ch
0
Dipole Mag
3.02439
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3.675
Es Sum S Oh
8.442
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.86
Kappa 2 Am
6.38412
Kappa 3 Am
6.06077
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
1
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
-0.624
Es Sum S Ch3
1.574
Es Sum S Nh2
10.618
Es Sum S Nh3
0
Es Sum Ss Nh
2.805
Es Sum Sss N
0
Jurs Dpsa 1
-139.933
Jurs Dpsa 3
71.9616
Jurs Fnsa 1
0.68411
Jurs Fnsa 2
-1.22337
Jurs Fnsa 3
-0.17137
Jurs Fpsa 1
0.31588
Jurs Fpsa 2
0.17155
Jurs Fpsa 3
0.018
Jurs Pnsa 1
259.972
Jurs Pnsa 2
-464.889
Jurs Pnsa 3
-65.1208
Jurs Ppsa 1
120.039
Jurs Ppsa 3
6.8408
Jurs Wnsa 1
98.7919
Jurs Wnsa 2
-176.663
Jurs Wnsa 3
-24.7466
Jurs Wpsa 1
45.6159
Jurs Wpsa 3
2.59957
Num Pi Bonds
0
Tcm Name En
Siegesbeckia herb
Level1 Name
15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)
Admet Psa 2 D
115.329
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.673
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.791
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
-1.146
Admet Ext Ppb
-15.0737
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
1
Es Count S Nh2
2
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
16
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
3.02
Shadow Xyfrac
0.61762
Shadow Xzfrac
0.73082
Shadow Yzfrac
0.68452
Strain Energy
6.89
Es Count Ss Ch2
3
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
188.127
Molecular Sasa
392.345
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2473
Shadow Ylength
6.31453
Shadow Zlength
4.10167
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Admet Bbb Level
4
Molecular Savol
338.367
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.91914
Admet Solubility
0.433
Minimized Energy
-0.62
Molecular Weight
188.130
Molecular Volume
161.2
Molecular Weight
188.228
Num Macro Chains
0
Molecular Formula
C7H16N4O2
Molecular Formula
C7H16N4O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
208.333
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.156
Admet Ext Hepatotoxic
-7.93812
Admet Unknown Alog P98
0
Molecular Surface Area
226.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
113.72
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.53
Admet Ext Ppb Applicability#Md
14.61
Fda Maximum Daily Dose (Fdamdd)
0.018
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.7931
Admet Ext Ppb Applicability#Mdpvalue
5e-06
Molecular Fractional Polar Surface Area
0.502
Admet Ext Hepatotoxic Applicability#Md
7.63359
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.956493
Quantitative Estimate Of Drug Likeness（Qed）
0.243