Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 10Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 57541
- Core Entity Id
- 100552
- Source Entity Count
- 1
- Preferred Name
- 木贼
- Name En
- Pubchem Id
- 637668
- Smiles Canonical
- COc1cccc(/C=C/C(=O)O)c1
- Molecular Formula
- C10H10O3
- Molecular Weight
- 178.1850
- Inchikey
- LZPNXAULYJPXEH-AATRIKPKSA-N
- Inchi
- InChI=1S/C10H10O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.9110
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 46.5300
- Molecular Volume
- 140.2800
- Alogp
- 1.9110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
木贼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU ZEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Scouring Rush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
MU ZEICommon Scouring Rush
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN056513
Itcmdb Generated
ITX-INGREDIENT-9C34EC010AC9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.39274
Jx
2.74491
Jy
2.8572
Bic
0.81362
Cic
0.30769
Phi
3.36909
Sic
0.91684
Log D
0.448
Sc 0
13
Sc 1
13
Sc 2
16
Alog P
1.911
Chi 0
9.68179
Chi 1
6.21954
Chi 2
5.2781
Pmi X
41.211
Energy
14.25
Sc 3 C
3
Sc 3 P
17
Smiles
c1([H])c([H])c(\C([H])=C([H])\C(=O)O[H])c([H])c(OC([H])([H])[H])c1[H]
Zagreb
58
Chi 3 C
0.81649
Chi 3 P
3.62102
Chi V 0
7.22781
Chi V 1
3.77215
Chi V 2
2.44818
Kappa 1
11.0769
Kappa 2
5.67187
Kappa 3
4.15224
Sc 3 Ch
0
Alog P Mr
49.598
Chi 3 Ch
0
Dipole X
-0.7825
Dipole Y
-1.49859
Dipole Z
0.00002
Iac Mean
1.42819
Is Chiral
0
Tcm Name
木贼
Admet Bbb
-0.308
Chi V 3 C
0.21697
Chi V 3 P
1.51215
Es Sum D O
10.209
Es Sum T N
0
E Adj Equ
118.318
E Adj Mag
160
Hba Count
2
Hbd Count
0
Iac Total
32.8485
Jurs Rasa
0.63004
Jurs Rncg
0.29576
Jurs Rncs
7.03521
Jurs Rpcg
0.68785
Jurs Rpcs
6.31315
Jurs Rpsa
0.36995
Jurs Sasa
356.131
Jurs Tasa
224.378
Jurs Tpsa
131.753
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
53.6247
Shadow Xz
32.8465
Shadow Yz
18.5395
Shadow Nu
3.46026
Tcm Name2
MU ZEI
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/5372.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.69058
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
8.383
Es Sum Ss O
4.98
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.63657
Kappa 2 Am
4.54499
Kappa 3 Am
3.1895
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.18
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.522
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.61
Es Sum Dss C
-0.956
Es Sum S Ch3
1.569
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-153.732
Jurs Dpsa 3
49.8055
Jurs Fnsa 1
0.71583
Jurs Fnsa 2
-0.84548
Jurs Fnsa 3
-0.12284
Jurs Fpsa 1
0.28416
Jurs Fpsa 2
0.11678
Jurs Fpsa 3
0.01701
Jurs Pnsa 1
254.932
Jurs Pnsa 2
-301.098
Jurs Pnsa 3
-43.7455
Jurs Ppsa 1
101.199
Jurs Ppsa 3
6.06
Jurs Wnsa 1
90.789
Jurs Wnsa 2
-107.23
Jurs Wnsa 3
-15.5791
Jurs Wpsa 1
36.0403
Jurs Wpsa 3
2.15815
Num Pi Bonds
0
Tcm Name En
Common Scouring Rush
Admet Psa 2 D
47.046
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
1
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
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
1.911
Admet Ext Ppb
1.24845
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
1
Es Count S Nh2
0
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
10
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
2.41203
Shadow Xyfrac
0.65811
Shadow Xzfrac
0.82109
Shadow Yzfrac
0.7873
Strain Energy
15.71
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
178.063
Molecular Sasa
361.945
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7653
Shadow Ylength
6.92567
Shadow Zlength
3.40012
Admet Bbb Level
2
Molecular Savol
321.076
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.13301
Admet Solubility
-2.013
Minimized Energy
-1.46
Molecular Volume
140.28
Molecular Weight
178.185
Num Macro Chains
0
Molecular Formula
C10H10O3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.585
Admet Ext Hepatotoxic
-7.08887
Admet Unknown Alog P98
0
Molecular Surface Area
193.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.234
Admet Ext Ppb Applicability#Md
10.6941
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.1979
Admet Ext Ppb Applicability#Mdpvalue
0.644378
Molecular Fractional Polar Surface Area
0.24
Admet Ext Hepatotoxic Applicability#Md
10.2502
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.015223
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.050785