Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3562
- Core Entity Id
- 7145
- Source Entity Count
- 1
- Preferred Name
- 5-carboxyresorcinol
- Name En
- Pubchem Id
- 139144730
- Smiles Canonical
- C1=C(C=C(C=C1O)O)C(=O)O
- Molecular Formula
- C7H6O4
- Molecular Weight
- 154.1210
- Inchikey
- UYEMGAFJOZZIFP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
- Isomeric Smiles
- C1=C(C=C(C=C1O)O)C(=O)O
- Cas Id
- Ob Score
- 69.3378
- 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
- 109.7500
- Alogp
- 0.9750
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5-Dihydroxybenzoicacid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-Carboxyresorcinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,5-Dihydroxybenzoicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,5-dihydroxybenzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-dihydroxybenzoicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5-dihydroxybenzoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-Carboxyresorcinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-Carboxyresorcinol;3,5-dihydroxybenzoicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-carboxyresorcinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-carboxyresorcinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
泽漆;山茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
蒲公英
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Taraxacum mongolicum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZE QI;SHAN ZHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dandelion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sun Euphorbia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,5-DIHYDROXYBENZOATE
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-DIHYDROXYBENZOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-DIHYDROXYBENZOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-DIHYDROXYBENZOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dihydroxy-benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dihydroxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
34D
Role
alias
Source
TCMBank
Preferred
No
Name
37600_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4-10-00-01501 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-Carboxyresorcinol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Carboxyresorcinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
99-10-5
Role
alias
Source
TCMBank
Preferred
No
Name
99-10-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
99-10-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-52338
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS018063
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2207864
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 3,5-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 3,5-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 3,5-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
D110000_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-730-7
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00002512
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002512
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 22948
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Resorcylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Resorcylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Resorcylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5-Dihydroxybenzoicacid3,5-dihydroxybenzoic acid5-Carboxyresorcinol;3,5-dihydroxybenzoicacid泽漆;山茱萸蒲公英Taraxacum mongolicumZE QI;SHAN ZHU YUDandelionSun Euphorbia3,5-DIHYDROXYBENZOATE3,5-Dihydroxy-benzoic acid34D37600_FLUKA4-10-00-01501 (Beilstein Handbook Reference)99-10-5AI3-52338AIDS018063BRN 2207864Benzoic acid, 3,5-dihydroxy-D110000_ALDRICHEINECS 202-730-7InChI=1/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11MFCD00002512NSC 22948alpha-Resorcylic acid2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
99-10-5
Hit
C0730
Herb
HBIN007627HBIN011491
Npass
NPC150588NPC98543
Tcmid
259145763
Tcmsp
MOL005487
Sym Map
SMIT07238SMIT15101
Pub Chem
1391447307424
Tcmbank
TCMBANKIN032880TCMBANKIN052902TCMBANKIN058080
Itcmdb Generated
ITX-INGREDIENT-07230148ACF1ITX-INGREDIENT-C2E85FAD42CB
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.41308
Jx
3.06685
Jy
3.22487
Bic
0.61764
Cic
1.04634
Phi
1.99841
Sic
0.69753
Log D
-0.559
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
0.975
Chi 0
8.43072
Chi 1
5.09222
Chi 2
4.92154
In Ch I
InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
Mol Wt
154.121
Pmi X
49.564549.5805
Energy
15.03
Sc 3 C
4
Sc 3 P
16
Smiles
C1=C(C=C(C=C1O)O)C(=O)Oc1(O[H])c([H])c(C(=O)O[H])c([H])c(O[H])c1[H]c1([H])c(C(=O)O[H])c([H])c(O[H])c([H])c1O[H]
Zagreb
52
37 Flag
37
Chi 3 C
1.07735
Chi 3 P
3.15778
Chi V 0
5.48193
Chi V 1
2.85699
Chi V 2
2.04323
C Count
7
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.5
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
-1.161131.7029
Dipole Y
-2.27846-2.58479
Dipole Z
-0.000170.00034
Iac Mean
1.54856
In Ch Ikey
UYEMGAFJOZZIFP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
69.3377907569.33779169.338
Suppress
0
Tcm Name
泽漆;山茱萸蒲公英
Admet Bbb
-1.114
Chi V 3 C
0.27804
Chi V 3 P
1.14948
Es Sum D O
10.283
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
0.306490.30705
Jurs Rncg
0.2674
Jurs Rncs
13.924614.0392
Jurs Rpcg
0.59047
Jurs Rpcs
5.70463
Jurs Rpsa
0.692940.6935
Jurs Sasa
299.447299.689
Jurs Tasa
91.779992.0215
Jurs Tpsa
207.667
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
43.417243.4835
Shadow Xz
22.019722.0327
Shadow Yz
20.661320.6623
Shadow Nu
2.408392.41612
Tcm Name2
Taraxacum mongolicumZE QI;SHAN ZHU YU
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/蒲公英/Taraxacum mongolicum/Structure/3,5-dihydroxybenzoic acid.mol2/TCM_database/2003_3d_all/2385.mol2
Reference
6, 9
Chi V 3 Ch
0
Dipole Mag
2.83362.8445
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
26.05
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
1.84253
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
3.177
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.66
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.185
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
-239.79-241.964
Jurs Dpsa 3
70.327170.4175
Jurs Fnsa 1
0.900060.90401
Jurs Fnsa 2
-1.21443-1.21976
Jurs Fnsa 3
-0.22097-0.22113
Jurs Fpsa 1
0.095980.09993
Jurs Fpsa 2
0.047170.04911
Jurs Fpsa 3
0.013730.014
Jurs Pnsa 1
269.739270.705
Jurs Pnsa 2
-363.95-365.253
Jurs Pnsa 3
-66.2138-66.2195
Jurs Ppsa 1
28.741629.9492
Jurs Ppsa 3
4.113294.19798
Jurs Wnsa 1
80.837881.062
Jurs Wnsa 2
-109.072-109.374
Jurs Wnsa 3
-19.8275-19.8453
Jurs Wpsa 1
8.606598.97544
Jurs Wpsa 3
1.231711.25808
Num Pi Bonds
0
Tcm Name En
DandelionSun Euphorbia
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
-6.21772
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
1.878021.87829
Shadow Xyfrac
0.672610.67378
Shadow Xzfrac
0.788350.79132
Shadow Yzfrac
0.77222
Strain Energy
16
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
8.188788.21491
Shadow Ylength
7.869087.86959
Shadow Zlength
3.400033.40009
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=C(C=C(C=C1O)O)C(=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
-5.84428
Admet Solubility
-0.633
Canonical Smiles
C1=C(C=C(C=C1O)O)C(=O)O
Herb Alias Names
3,5-DIHYDROXYBENZOIC ACID99-10-5alpha-Resorcylic acid5-CarboxyresorcinolBenzoic acid, 3,5-dihydroxy-3,5-DIHYDROXYBENZOATE3,5-Dihydroxy benzoic acid3,5-Dihydroxy-benzoic acidMFCD00002512
Minimized Energy
-0.97
Molecular Volume
109.75112.16
Molecular Weight
154.12154.12 g/mol
Molecule Formula
C7H6O4
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
-0.712
Admet Ext Hepatotoxic
-2.88702
Admet Unknown Alog P98
0
Molecular Surface Area
150.44
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
9.99849
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7242
Admet Ext Ppb Applicability#Mdpvalue
0.904979
Molecular Fractional Polar Surface Area
0.516
Admet Ext Hepatotoxic Applicability#Md
9.45376
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000535.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.249261