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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20723
- Core Entity Id
- 26216
- Source Entity Count
- 1
- Preferred Name
- Gre
- Name En
- Pubchem Id
- 9338
- Smiles Canonical
- C1=CC(=C(C(=C1)O)C(=O)O)O
- Molecular Formula
- C7H6O4
- Molecular Weight
- 154.1210
- Inchikey
- AKEUNCKRJATALU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
- Isomeric Smiles
- C1=CC(=C(C(=C1)O)C(=O)O)O
- Cas Id
- 303-07-1
- Ob Score
- 75.4050
- Mol Logp
- 0.7960
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5590
- Polar Surface Area
- 77.7600
- Molecular Volume
- 111.1300
- Alogp
- 0.9750
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gre
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gre
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gre
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
.gamma.-Resorcylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-DIHYDROXYBENZOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-DIHYDROXYBENZOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Resorcylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Resorcylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Carboxyresorcinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Carboxyresorcinol
Role
alias
Source
HERB_v2
Preferred
No
Name
303-07-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
303-07-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxysalicylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxysalicylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 2,6-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 2,6-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002462
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002462
Role
alias
Source
itcmdb_public
Preferred
No
Name
gamma-Resorcylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
羊蹄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Rumex japonicus
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YANG TI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
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
2,6-Dihydroxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-10-00-01456 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
BB_SC-2393
Role
alias
Source
TCMBank
Preferred
No
Name
BENZOIC ACID,2,6-DIHYDROXY MFC7 H6 O4
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2209755
Role
alias
Source
TCMBank
Preferred
No
Name
D109606_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 206-134-8
Role
alias
Source
TCMBank
Preferred
No
Name
GRE
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11
Role
alias
Source
TCMBank
Preferred
No
Name
NSC49172
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Resorcylic acid (8CI)
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.gamma.-Resorcylic acid2,6-DIHYDROXYBENZOIC ACID2,6-Resorcylic acid2-Carboxyresorcinol303-07-16-Hydroxysalicylic acidBenzoic acid, 2,6-dihydroxy-MFCD00002462gamma-Resorcylic acid羊蹄Rumex japonicusYANG TI7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal4-10-00-01456 (Beilstein Handbook Reference)BB_SC-2393BENZOIC ACID,2,6-DIHYDROXY MFC7 H6 O4BRN 2209755D109606_ALDRICHEINECS 206-134-8InChI=1/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11NSC49172gamma-Resorcylic acid (8CI)
Cross References
Trusted external identifiers retained for this final record.
Cas
303-07-1
Herb
HBIN028409HBIN004886
Npass
NPC223004
Tcmid
5761
Tcmsp
MOL007954
Sym Map
SMIT09295SMIT15099
Pub Chem
9338
Tcmbank
TCMBANKIN057713TCMBANKIN058103
Itcmdb Generated
ITX-INGREDIENT-660ADC7B7FBF
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.66353
Jx
3.18985
Jy
3.361
Bic
0.68175
Cic
0.79589
Phi
1.99841
Sic
0.76993
Log D
-0.573
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
0.975
Chi 0
8.43072
Chi 1
5.12589
Chi 2
4.70683
In Ch I
InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
Mol Wt
154.121
Pmi X
49.6502
Cas Id
303-07-1
Energy
15.59
Sc 3 C
4
Sc 3 P
18
Smiles
C(O[H])(=O)c1c(O[H])c([H])c([H])c([H])c1O[H]
Zagreb
52
37 Flag
37
Chi 3 C
0.91584
Chi 3 P
3.40286
Chi V 0
5.48193
Chi V 1
2.86896
Chi V 2
1.97641
C Count
7
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
1.9753
Mol Log P
0.7959999999999998
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
36.204
Chi 3 Ch
0
Dipole X
-0.49576
Dipole Y
0.25158
Dipole Z
-0.00004
Iac Mean
1.54856
In Ch Ikey
AKEUNCKRJATALU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
75.4049749575.405
Suppress
0
Tcm Name
羊蹄
Admet Bbb
-1.114
Chi V 3 C
0.23724
Chi V 3 P
1.23433
Es Sum D O
10.322
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
1
Hbd Count
2
Iac Total
26.3256
Jurs Rasa
0.42243
Jurs Rncg
0.25218
Jurs Rncs
9.29499
Jurs Rpcg
0.5123
Jurs Rpcs
5.19686
Jurs Rpsa
0.57756
Jurs Sasa
283.589
Jurs Tasa
119.797
Jurs Tpsa
163.792
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
42.8679
Shadow Xz
22.4657
Shadow Yz
20.7038
Shadow Nu
2.44853
Tcm Name2
Rumex japonicus
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/羊蹄/Rumex japonicus/Structure/2,6-dihydroxy benzoic acid.mol2
Chi V 3 Ch
0
Dipole Mag
0.55593
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
26.268
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.87235
Kappa 2 Am
2.79237
Kappa 3 Am
1.42925
Num Hdonors
3
Num Chains
4
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
3.753
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.331
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.347
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
-225.139
Jurs Dpsa 3
59.2181
Jurs Fnsa 1
0.89694
Jurs Fnsa 2
-1.28019
Jurs Fnsa 3
-0.19202
Jurs Fpsa 1
0.10305
Jurs Fpsa 2
0.05942
Jurs Fpsa 3
0.0168
Jurs Pnsa 1
254.364
Jurs Pnsa 2
-363.045
Jurs Pnsa 3
-54.4532
Jurs Ppsa 1
29.2247
Jurs Ppsa 3
4.76487
Jurs Wnsa 1
72.1347
Jurs Wnsa 2
-102.956
Jurs Wnsa 3
-15.4423
Jurs Wpsa 1
8.28778
Jurs Wpsa 3
1.35126
Num Pi Bonds
0
Tcm Name En
YANG TI
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
Admet Psa 2 D
79.747
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
3
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
4
Num H Donors
3
Admet Alog P98
0.975
Admet Ext Ppb
-6.17806
Drug Likeness
0.559
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
3
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.79048
Shadow Xyfrac
0.65535
Shadow Xzfrac
0.79365
Shadow Yzfrac
0.775
Strain Energy
16.23
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
154.027
Molecular Sasa
301.931
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.32527
Shadow Ylength
7.85698
Shadow Zlength
3.4001
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C(=C1)O)C(=O)O)O
Molecular Savol
269.785
Molecule Weight
154.13
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.37526
Admet Solubility
-0.626
Canonical Smiles
C1=CC(=C(C(=C1)O)C(=O)O)O
Herb Alias Names
2,6-DIHYDROXYBENZOIC ACID303-07-1gamma-Resorcylic acidBenzoic acid, 2,6-dihydroxy-2-Carboxyresorcinol6-Hydroxysalicylic acid2,6-Resorcylic acid.gamma.-Resorcylic acid2,6-dihydroxy benzoic acidMFCD00002462
Minimized Energy
-0.64
Molecular Volume
111.13
Molecular Weight
154.12
Num Macro Chains
0
Molecular Formula
C7H6O4
Molecular Formula
C7H6O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
149.995
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.685
Admet Ext Hepatotoxic
-1.23295
Admet Unknown Alog P98
0
Molecular Surface Area
150.37
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
4
Molecular Polar Surface Area
77.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.496
Admet Ext Ppb Applicability#Md
9.50798
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6218
Admet Ext Ppb Applicability#Mdpvalue
0.976912
Molecular Fractional Polar Surface Area
0.517
Admet Ext Hepatotoxic Applicability#Md
9.32879
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006543
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.300913