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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29013
- Core Entity Id
- 35434
- Source Entity Count
- 1
- Preferred Name
- P-aminobenzoicacid
- Name En
- Pubchem Id
- 978
- Smiles Canonical
- C1=CC(=CC=C1C(=O)O)N
- Molecular Formula
- C7H7NO2
- Molecular Weight
- 137.1380
- Inchikey
- ALYNCZNDIQEVRV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
- Isomeric Smiles
- C1=CC(=CC=C1C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- 0.9670
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5670
- Polar Surface Area
- 63.3100
- Molecular Volume
- 103.9200
- Alogp
- 0.7130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
P-aminobenzoicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
P-aminobenzoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
p-aminobenzoicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
150-13-0
Role
alias
Source
HERB_v2
Preferred
No
Name
150-13-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Carboxyaniline
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Carboxyaniline
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-aminobenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-aminobenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
AMINOBENZOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
AMINOBENZOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 4-amino-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 4-amino-
Role
alias
Source
itcmdb_public
Preferred
No
Name
PABA
Role
alias
Source
HERB_v2
Preferred
No
Name
PABA
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vitamin BX
Role
alias
Source
HERB_v2
Preferred
No
Name
Vitamin BX
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Carboxyaniline
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Carboxyaniline
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-aminobenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
p-aminobenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
para-aminobenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
para-aminobenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
鸡子黄; 鸡子白
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI ZI HUANG; JI ZI BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hen's Egg YoIk; Hen's Egg-aIbumen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
150-13-04-Carboxyaniline4-aminobenzoic acidAMINOBENZOIC ACIDBenzoic acid, 4-amino-PABAVitamin BXp-Carboxyanilinep-aminobenzoic acidpara-aminobenzoic acid鸡子黄; 鸡子白JI ZI HUANG; JI ZI BAIHen's Egg YoIk; Hen's Egg-aIbumen
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038725
Tcmid
1042
Pub Chem
978
Tcmbank
TCMBANKIN004921TCMBANKIN055054
Itcmdb Generated
ITX-INGREDIENT-0C10BBA8834B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.32192
Jx
2.92721
Jy
3.02763
Bic
0.60985
Cic
1
Phi
1.68639
Sic
0.69896
Log D
-0.752
Sc 0
10
Sc 1
10
Sc 2
13
Alog P
0.713
Chi 0
7.56047
Chi 1
4.69837
Chi 2
4.26396
In Ch I
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
Mol Wt
137.1379999999999
Pmi X
18.6035
Energy
14.92
Sc 3 C
3
Sc 3 P
14
Smiles
C1=CC(=CC=C1C(=O)O)N
Zagreb
46
Chi 3 C
0.78867
Chi 3 P
3.00332
Chi V 0
5.24221
Chi V 1
2.78777
Chi V 2
1.92716
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
2.28571
Mol Log P
0.9670000000000001
Sc 3 Ch
0
Alog P Mr
37.516
Chi 3 Ch
0
Dipole X
-1.48811
Dipole Y
-3.13776
Dipole Z
0.0003
Iac Mean
1.65787
In Ch Ikey
ALYNCZNDIQEVRV-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
鸡子黄; 鸡子白
Admet Bbb
-0.957
Chi V 3 C
0.2252
Chi V 3 P
1.15763
Es Sum D O
10.271
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
1
Hbd Count
1
Iac Total
28.1839
Jurs Rasa
0.44729
Jurs Rncg
0.30549
Jurs Rncs
14.795
Jurs Rpcg
0.83171
Jurs Rpcs
8.23607
Jurs Rpsa
0.5527
Jurs Sasa
285.102
Jurs Tasa
127.526
Jurs Tpsa
157.576
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
40.2623
Shadow Xz
25.5537
Shadow Yz
15.1764
Shadow Nu
2.77591
Tcm Name2
JI ZI HUANG; JI ZI BAI
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/362.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
3.47274
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
8.434
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.7656
Kappa 2 Am
2.4926
Kappa 3 Am
1.56138
Num Hdonors
2
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
6.057
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.832
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.931
Es Sum S Ch3
0
Es Sum S Nh2
5.333
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-241.627
Jurs Dpsa 3
52.4692
Jurs Fnsa 1
0.92375
Jurs Fnsa 2
-0.99142
Jurs Fnsa 3
-0.17282
Jurs Fpsa 1
0.07624
Jurs Fpsa 2
0.02658
Jurs Fpsa 3
0.01121
Jurs Pnsa 1
263.365
Jurs Pnsa 2
-282.654
Jurs Pnsa 3
-49.2711
Jurs Ppsa 1
21.7373
Jurs Ppsa 3
3.1981
Jurs Wnsa 1
75.0858
Jurs Wnsa 2
-80.5853
Jurs Wnsa 3
-14.0473
Jurs Wpsa 1
6.19736
Jurs Wpsa 3
0.91178
Num Pi Bonds
0
Tcm Name En
Hen's Egg YoIk; Hen's Egg-aIbumen
Admet Psa 2 D
64.656
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
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
2
Admet Alog P98
0.713
Admet Ext Ppb
-4.60951
Drug Likeness
0.567
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
1
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
7
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.75385
Shadow Xyfrac
0.72916
Shadow Xzfrac
0.79629
Shadow Yzfrac
0.76296
Strain Energy
15.77
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
137.048
Molecular Sasa
297.42
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.43828
Shadow Ylength
5.8503
Shadow Zlength
3.40005
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=CC=C1C(=O)O)N
Molecular Savol
263.669
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.87516
Admet Solubility
-0.77
Canonical Smiles
C1=CC(=CC=C1C(=O)O)N
Herb Alias Names
4-aminobenzoic acid150-13-0p-aminobenzoic acidPABApara-aminobenzoic acidAMINOBENZOIC ACIDVitamin BXp-CarboxyanilineBenzoic acid, 4-amino-4-Carboxyaniline
Minimized Energy
-0.85
Molecular Volume
103.92
Molecular Weight
137.14 g/mol
Num Macro Chains
0
Molecular Formula
C7H7NO2
Molecular Formula
C7H7NO2
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
131.524
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.283
Admet Ext Hepatotoxic
-0.743099
Admet Unknown Alog P98
0
Molecular Surface Area
144.11
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
3
Molecular Polar Surface Area
63.31
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.442
Admet Ext Ppb Applicability#Md
9.59462
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.1455
Admet Ext Ppb Applicability#Mdpvalue
0.969384
Molecular Fractional Polar Surface Area
0.439
Admet Ext Hepatotoxic Applicability#Md
9.62663
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.016831
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.186925