Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 13Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 58394
- Core Entity Id
- 101405
- Source Entity Count
- 1
- Preferred Name
- Phb
- Name En
- Pubchem Id
- 135
- Smiles Canonical
- O=C(O)c1ccc(O)cc1
- Molecular Formula
- C7H6O3
- Molecular Weight
- 138.1220
- Inchikey
- FJKROLUGYXJWQN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
- Isomeric Smiles
- C1=CC(=CC=C1C(=O)O)O
- Cas Id
- 99-96-7
- Ob Score
- 30.1488
- Mol Logp
- 1.0904
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6100
- Polar Surface Area
- 57.5300
- Molecular Volume
- 101.1800
- Alogp
- 1.2170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Hydroxy Benzoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phb
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Hydroxy Benzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-hydroxy benzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-hydroxy benzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
P-Hydroxybenzoicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
P-hydroxybenzoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
P-hydroxybenzoicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
PHB
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
PHB
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phb
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phb
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phb
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
p-Hydroxybenzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
羊蹄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
荷叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Rumex japonicus
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nelumbo nucifera
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
YANG TI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
240141_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-Carboxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Carboxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Carboxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-HBA
Role
alias
Source
TCMBank
Preferred
No
Name
4-HYDROXYBENZOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-HYDROXYBENZOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxybenzoesaeure
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxybenzoic
Role
alias
Source
TCMBank
Preferred
No
Name
54630_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
99-96-7
Role
alias
Source
TCMBank
Preferred
No
Name
99-96-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
99-96-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AE-848/32195059
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-01003
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-018038
Role
alias
Source
TCMBank
Preferred
No
Name
Acido p-idrossibenzoico [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
Amomum tsao-ko Crevost
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 4-hydroxy
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 4-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 4-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, p-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, p-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, p-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
C00156
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:30763
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-804-9
Role
alias
Source
TCMBank
Preferred
No
Name
H20059_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 7233
Role
alias
Source
TCMBank
Preferred
No
Name
HYDROXYBENZOIC ACID, PARA
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina 4-hydroxybenzoova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00166040-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC4961
Role
alias
Source
TCMBank
Preferred
No
Name
Paraben-acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Paraben-acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST5210584
Role
alias
Source
TCMBank
Preferred
No
Name
W398608_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QVR DQ
Role
alias
Source
TCMBank
Preferred
No
Name
p-Hydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Hydroxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
p-Oxybenzoesaure [German]
Role
alias
Source
TCMBank
Preferred
No
Name
p-Salicylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Salicylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
p-Salicylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
p-carboxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-carboxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
para-Hydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
para-Hydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
草果
Role
alias
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
p-hydroxybenzoic acid;Hydroxybenzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
葱白;谷芽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Allium fistulosum;Oryza sativa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28);6.消食药(8-8)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal;digestant medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-Hydroxy Benzoic AcidP-Hydroxybenzoicacidp-Hydroxybenzoic acid羊蹄荷叶Rumex japonicusNelumbo nuciferaYANG TI240141_ALDRICH4-Carboxyphenol4-HBA4-HYDROXYBENZOIC ACID4-Hydroxybenzoesaeure4-hydroxybenzoic54630_FLUKA99-96-7AE-848/32195059AI3-01003AIDS-018038Acido p-idrossibenzoico [Italian]Amomum tsao-ko CrevostBenzoic acid, 4-hydroxyBenzoic acid, 4-hydroxy-Benzoic acid, p-hydroxy-C00156CHEBI:30763EINECS 202-804-9H20059_ALDRICHHSDB 7233HYDROXYBENZOIC ACID, PARAInChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10Kyselina 4-hydroxybenzoova [Czech]NCGC00166040-01NSC4961Paraben-acidST5210584W398608_ALDRICHWLN: QVR DQp-Oxybenzoesaure [German]p-Salicylic acidp-carboxyphenolpara-Hydroxybenzoic acid草果16.化湿药(9-9)7.止血药(25-26)dampness-resolving medicinalhemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinalp-hydroxybenzoic acid;Hydroxybenzoic acid葱白;谷芽Allium fistulosum;Oryza sativa1.解表药(28-28);6.消食药(8-8)exterior-releasing medicinal;digestant medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
99-96-7
Hit
C0291C0551
Herb
HBIN010507HBIN010508HBIN039419HBIN039675
Tcmid
311553262032621351693726838416396429817
Tcmsp
MOL000103
Sym Map
SMIT02774SMIT15812SMIT19242SMIT21494SMIT21516
Pub Chem
135
Tcmbank
TCMBANKIN006650TCMBANKIN053383TCMBANKIN056121TCMBANKIN057714TCMBANKIN058188TCMBANKIN053481
Etcm Ingredient
4-hydroxy benzoic acidPHB
Itcmdb Generated
ITX-INGREDIENT-25E3CFA1248BITX-INGREDIENT-30D2B1E3383DITX-INGREDIENT-453D4FD51802ITX-INGREDIENT-5282286DB507ITX-INGREDIENT-84FD9C69C555ITX-INGREDIENT-D26ADFD4409EITX-INGREDIENT-E68ED803A34FITX-INGREDIENT-FE7C0D3874E0ITX-INGREDIENT-8DAF0316FA8D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.32192
Jx
2.91415
Jy
3.0325
Bic
0.60985
Cic
1
Phi
1.79792
Sic
0.69896
Log D
-0.307
Sc 0
10
Sc 1
10
Sc 2
13
Type
Blood ingredientsOther ingredients
Alog P
1.217
Chi 0
7.56047
Chi 1
4.69837
Chi 2
4.26396
In Ch I
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
Mol Wt
138.122
Pmi X
18.59718.604418.604518.6051
Cas Id
99-96-7
Energy
14.6914.714.72
Sc 3 C
3
Sc 3 P
14
Smiles
C(O[H])(=O)c1c([H])c([H])c(O[H])c([H])c1[H]C1=CC(=CC=C1C(=O)O)Oc1(C(=O)O[H])c([H])c([H])c(O[H])c([H])c1[H]c1([H])c(C(=O)O[H])c([H])c([H])c(O[H])c1[H]c1([H])c([H])c(C(=O)O[H])c([H])c([H])c1O[H]
Zagreb
46
37 Flag
37
Chi 3 C
0.78867
Chi 3 P
3.00332
Chi V 0
5.11207
Chi V 1
2.7227
Chi V 2
1.85202
C Count
7
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
2.28571
Mol Log P
1.0904
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
34.51
Chi 3 Ch
0
Dipole X
-1.116381.664832.756792.7568
Dipole Y
-2.22427-2.538550.301680.30201
Dipole Z
-0.00024-0.000350.000030.00025
Iac Mean
1.50524
In Ch Ikey
FJKROLUGYXJWQN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
30.1487978630.14879830.149
Suppress
0
Tcm Name
半边莲羊蹄荷叶蒲公英
Admet Bbb
-0.71
Chi V 3 C
0.20351
Chi V 3 P
1.11425
Es Sum D O
10.23
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
1
Hbd Count
1
Iac Total
24.0839
Jurs Rasa
0.448920.451280.45144
Jurs Rncg
0.32669
Jurs Rncs
17.012217.152217.2922
Jurs Rpcg
0.71035
Jurs Rpcs
7.03435
Jurs Rpsa
0.548550.548710.55107
Jurs Sasa
280.841282.048284.086
Jurs Tasa
126.077127.284128.25
Jurs Tpsa
154.764155.836
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
39.934540.135940.13640.1363
Shadow Xz
25.216125.307925.3081
Shadow Yz
14.996115.172515.1726
Shadow Nu
2.762392.765262.765272.76529
Tcm Name2
BAN BIAN LIANRumex japonicusTaraxacum mongolicum
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/16.化湿药(9-9)/荷叶/structure/p-hydroxybenzoic acid.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/蒲公英/Taraxacum mongolicum/Structure/p-hydroxybenzoic acid.mol2/TCM_database/2003_3d_all/3982.mol2/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/羊蹄/Rumex japonicus/Structure/4-hydroxy benzoic acid.mol2
Reference
2420000000000000
Chi V 3 Ch
0
Dipole Mag
2.773172.773262.773282.77831
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
17.139
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.9235
Kappa 2 Am
2.59684
Kappa 3 Am
1.64199
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
5.363
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.252
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.987
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-235.434-237.125-240.128
Jurs Dpsa 3
54.16754.26454.58
Jurs Fnsa 1
0.919150.920360.92263
Jurs Fnsa 2
-1.01546-1.01679-1.0193
Jurs Fnsa 3
-0.17944-0.1795-0.17984
Jurs Fpsa 1
0.077360.079630.08084
Jurs Fpsa 2
0.031580.032510.033
Jurs Fpsa 3
0.012680.012890.01303
Jurs Pnsa 1
258.137259.587262.107
Jurs Pnsa 2
-285.182-286.783-289.568
Jurs Pnsa 3
-50.5057-50.6258-50.9763
Jurs Ppsa 1
21.978922.461922.7035
Jurs Ppsa 3
3.603743.638183.66128
Jurs Wnsa 1
72.495573.21674.461
Jurs Wnsa 2
-80.0907-80.8867-82.2621
Jurs Wnsa 3
-14.1841-14.279-14.4817
Jurs Wpsa 1
6.243896.335356.37606
Jurs Wpsa 3
1.023771.026141.02823
Num Pi Bonds
0
Tcm Name En
Chinese LobeIiaDandelionNelumbo nuciferaYANG TI
Level1 Name
16.化湿药(9-9)2.清热药(64-64)7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)3.清热解毒药(30-30)
Admet Psa 2 D
58.931
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
2
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
1.217
Admet Ext Ppb
-5.21833
Drug Likeness
0.61
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
0
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
6
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.803421.803621.80365
Shadow Xyfrac
0.728360.72986
Shadow Xzfrac
0.789590.79166
Shadow Yzfrac
0.755550.76296
Strain Energy
15.5315.5415.56
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
138.032
Molecular Sasa
292.296
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.392469.402159.40216
Shadow Ylength
5.837375.848785.848795.84883
Shadow Zlength
3.400053.400083.40011
Level1 Name En
dampness-resolving medicinalheat-clearing medicinalhemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinalheat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=CC=C1C(=O)O)O
Molecular Savol
260.653
Molecule Weight
138.13
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.6364
Admet Solubility
-0.941
Canonical Smiles
C1=CC(=CC=C1C(=O)O)O
Herb Alias Names
4-HYDROXYBENZOIC ACID99-96-7p-Hydroxybenzoic acid4-Carboxyphenolp-Salicylic acidBenzoic acid, 4-hydroxy-Benzoic acid, p-hydroxy-p-carboxyphenolpara-Hydroxybenzoic acidParaben-acid
Minimized Energy
-0.84
Molecular Weight
138.030
Molecular Volume
101.18102.89
Molecular Weight
138.12 g/mol138.121
Molecule Formula
C7H6O3
Num Macro Chains
0
Molecular Formula
C7H6O3
Molecular Formula
C7H6O3
Molecular Formula
C7H6O3
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
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.092
Admet Ext Hepatotoxic
-2.53146
Admet Unknown Alog P98
0
Molecular Surface Area
139.11
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.391
Admet Ext Ppb Applicability#Md
9.7657
Fda Maximum Daily Dose (Fdamdd)
0.004
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.1011
Admet Ext Ppb Applicability#Mdpvalue
0.948721
Molecular Fractional Polar Surface Area
0.413
Admet Ext Hepatotoxic Applicability#Md
7.83186
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.100725
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.924589
Quantitative Estimate Of Drug Likeness（Qed）
0.610