Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 10Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44656
- Core Entity Id
- 87667
- Source Entity Count
- 1
- Preferred Name
- 1,4-Benzenediamine
- Name En
- Pubchem Id
- 7814
- Smiles Canonical
- Nc1ccc(N)cc1
- Molecular Formula
- C6H8N2
- Molecular Weight
- 108.1410
- Inchikey
- CBCKQZAAMUWICA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.3360
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 52.0400
- Molecular Volume
- 87.1200
- Alogp
- 0.3360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,4-Benzenediamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-benzenediamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
川芎CHUAN XIONG8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN015833
Etcm Ingredient
1,4-benzenediamine
Itcmdb Generated
ITX-INGREDIENT-699767FD5BA2ITX-INGREDIENT-83946D550C9B
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.5
Jx
2.99015
Jy
3.04462
Bic
0.43359
Cic
1.5
Phi
1.07907
Sic
0.5
Log D
0.305
Sc 0
8
Sc 1
8
Sc 2
10
Alog P
0.336
Chi 0
5.98312
Chi 1
3.78769
Chi 2
3.36504
Pmi X
11.7225
Energy
14.52
Sc 3 C
2
Sc 3 P
10
Smiles
c1(N([H])[H])c([H])c([H])c(N([H])[H])c([H])c1[H]
Zagreb
36
37 Flag
37
Chi 3 C
0.57735
Chi 3 P
2.30453
Chi V 0
4.4641
Chi V 1
2.39871
Chi V 2
1.66666
C Count
6
Kappa 1
6.125
Kappa 2
2.51999
Kappa 3
1.79999
N Count
2
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
35.458
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.00284
Dipole Z
0
Iac Mean
1.40563
Is Chiral
0
Tcm Name
川芎
Admet Bbb
-0.89
Chi V 3 C
0.19245
Chi V 3 P
0.93646
Es Sum D O
0
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
0
Hbd Count
2
Iac Total
22.4902
Jurs Rasa
0.56172
Jurs Rncg
0.38962
Jurs Rncs
20.8786
Jurs Rpcg
0.5
Jurs Rpcs
3.62289
Jurs Rpsa
0.43827
Jurs Sasa
248.524
Jurs Tasa
139.602
Jurs Tpsa
108.922
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
32.8853
Shadow Xz
23.2745
Shadow Yz
14.9591
Shadow Nu
2.55533
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/1,4-Benzenediamine.mol2
Chi V 3 Ch
0
Dipole Mag
0.00283
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
4.96662
Kappa 2 Am
1.73812
Kappa 3 Am
1.14082
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.092
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.498
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
Es Sum S Ch3
0
Es Sum S Nh2
10.742
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-220.507
Jurs Dpsa 3
38.508
Jurs Fnsa 1
0.94363
Jurs Fnsa 2
-0.73282
Jurs Fnsa 3
-0.15428
Jurs Fpsa 1
0.05636
Jurs Fpsa 2
0.00135
Jurs Fpsa 3
0.00067
Jurs Pnsa 1
234.515
Jurs Pnsa 2
-182.122
Jurs Pnsa 3
-38.3402
Jurs Ppsa 1
14.0085
Jurs Ppsa 3
0.16781
Jurs Wnsa 1
58.2826
Jurs Wnsa 2
-45.2617
Jurs Wnsa 3
-9.52846
Jurs Wpsa 1
3.48145
Jurs Wpsa 3
0.0417
Num Pi Bonds
0
Tcm Name En
CHUAN XIONG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
53.08
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
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
0.336
Admet Ext Ppb
-5.01091
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
0
Es Count Dss C
0
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
6
Organic Count
8
Rad Of Gyration
1.30775
Shadow Xyfrac
0.65
Shadow Xzfrac
0.78787
Shadow Yzfrac
0.75555
Strain Energy
15
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
108.069
Molecular Sasa
277.171
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.6883
Shadow Ylength
5.82309
Shadow Zlength
3.40005
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
3
Molecular Savol
242.687
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.79775
Admet Solubility
-0.091
Minimized Energy
-0.48
Molecular Weight
108.070
Molecular Volume
87.12
Molecular Weight
108.141
Num Macro Chains
0
Molecular Formula
C6H8N2
Molecular Formula
C6H8N2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
121.714
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.941
Admet Ext Hepatotoxic
0.969302
Admet Unknown Alog P98
0
Molecular Surface Area
124.49
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
52.04
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.439
Admet Ext Ppb Applicability#Md
8.21731
Fda Maximum Daily Dose (Fdamdd)
0.031
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.57103
Admet Ext Ppb Applicability#Mdpvalue
0.999948
Molecular Fractional Polar Surface Area
0.418
Admet Ext Hepatotoxic Applicability#Md
8.55314
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.558643
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.680334
Quantitative Estimate Of Drug Likeness（Qed）
0.484