Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29753
- Core Entity Id
- 36254
- Source Entity Count
- 1
- Preferred Name
- Wln: qvr bvq
- Name En
- Pubchem Id
- 1017
- Smiles Canonical
- O=C(O)c1ccccc1C(=O)O
- Molecular Formula
- C8H6O4
- Molecular Weight
- 166.1320
- Inchikey
- XNGIFLGASWRNHJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
- Isomeric Smiles
- C1=CC=C(C(=C1)C(=O)O)C(=O)O
- Cas Id
- Ob Score
- 17.7350
- Mol Logp
- 1.0830
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6890
- Polar Surface Area
- 74.5900
- Molecular Volume
- 116.2700
- Alogp
- 1.0890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2-Benzenedicarboxylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phthalic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Wln: Qvr Bvq
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,2-Benzenedicarboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2-Benzenedicarboxylicacid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2-benzenedicarboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2-benzenedicarboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phthalic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phthalic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phthalic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phthalic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
WLN: QVR BVQ
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Wln: Qvr Bvq
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wln: qvr bvq
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wln: qvr bvq
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
phthalic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茯苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Poria cocos
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2-benzenedicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-benzenedicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
88-99-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
88-99-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Acide phtalique
Role
alias
Source
HERB_v2
Preferred
No
Name
Acide phtalique
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kyselina ftalova
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kyselina ftalova
Role
alias
Source
HERB_v2
Preferred
No
Name
Pathalic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pathalic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
benzene-1,2-dicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
benzene-1,2-dicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-benzenedicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-benzenedicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
o-dicarboxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
o-dicarboxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-phthalic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
o-phthalic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
phthalic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
phthalic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
1,2-benzenediearboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1,2-Benzenedicarboxylic AcidPhthalic Acid1,2-Benzenedicarboxylicacid茯苓Poria cocos88-99-3Acide phtaliqueKyselina ftalovaPathalic acidbenzene-1,2-dicarboxylic acido-benzenedicarboxylic acido-dicarboxybenzeneo-phthalic acid4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal1,2-benzenediearboxylic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
88-99-3
Herb
HBIN000721HBIN039647HBIN048353HBIN000734
Npass
NPC215964
Tcmid
248603237842900
Tcmsp
MOL007745
Sym Map
SMIT09123SMIT18711SMIT26110
Tcm Id
9593
Pub Chem
1017
Tcmbank
TCMBANKIN034269TCMBANKIN058275
Drug Bank
DB02746
Etcm Ingredient
1,2-Benzenedicarboxylicacid1,2-benzenedicarboxylic acidPhthalic acidWLN: QVR BVQ
Itcmdb Generated
ITX-INGREDIENT-21509BD3E254ITX-INGREDIENT-4E296B626407ITX-INGREDIENT-AE5A10D48761ITX-INGREDIENT-BC9156AB3FF6ITX-INGREDIENT-D477A4C65D7FITX-INGREDIENT-F18CF4CC456B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.58496
Jx
3.15618
Jy
3.30323
Bic
0.63241
Cic
0.99999
Phi
2.32346
Sic
0.72105
Log D
-1.747
Sc 0
12
Sc 1
12
Sc 2
16
Type
Other ingredients
Alog P
1.089
Chi 0
9.13782
Chi 1
5.62589
Chi 2
5.10019
In Ch I
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
Mol Wt
166.132
Pmi X
71.9132
Energy
20.41
Sc 3 C
4
Sc 3 P
19
Smiles
c1([H])c([H])c(C(O[H])=O)c(C(O[H])=O)c([H])c1[H]
Zagreb
56
37 Flag
37
Chi 3 C
0.93883
Chi 3 P
3.58746
Chi V 0
6.02032
Chi V 1
3.18281
Chi V 2
2.15588
C Count
8
Kappa 1
10.0833
Kappa 2
4.29687
Kappa 3
2.49307
Mol Log P
1.083
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
39.574
Chi 3 Ch
0
Dipole X
0.87288
Dipole Y
-0.12835
Dipole Z
-5e-05
Iac Mean
1.53049
In Ch Ikey
XNGIFLGASWRNHJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
17.73517.73535966
Suppress
0
Tcm Name
茯苓
Admet Bbb
-1.024
Chi V 3 C
0.23562
Chi V 3 P
1.38788
Es Sum D O
20.925
Es Sum T N
0
E Adj Equ
110.045
E Adj Mag
160
Hba Count
2
Hbd Count
0
Iac Total
27.5489
Jurs Rasa
0.42624
Jurs Rncg
0.2348
Jurs Rncs
7.89966
Jurs Rpcg
0.41438
Jurs Rpcs
4.20357
Jurs Rpsa
0.57375
Jurs Sasa
303.152
Jurs Tasa
129.217
Jurs Tpsa
173.936
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
46.8029
Shadow Xz
22.5447
Shadow Yz
23.1786
Shadow Nu
2.56946
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/茯苓/Structure/phthalic acid.mol2
Chi V 3 Ch
0
Dipole Mag
0.88227
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
17.102
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.57541
Kappa 2 Am
3.25134
Kappa 3 Am
1.76039
Num Hdonors
2
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
2
Es Count T N
0
Es Sum Aa Ch
5.475
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.38
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.458
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
-240.356
Jurs Dpsa 3
58.6809
Jurs Fnsa 1
0.89642
Jurs Fnsa 2
-1.25166
Jurs Fnsa 3
-0.17191
Jurs Fpsa 1
0.10357
Jurs Fpsa 2
0.07269
Jurs Fpsa 3
0.02166
Jurs Pnsa 1
271.754
Jurs Pnsa 2
-379.441
Jurs Pnsa 3
-52.1122
Jurs Ppsa 1
31.3984
Jurs Ppsa 3
6.56877
Jurs Wnsa 1
82.3828
Jurs Wnsa 2
-115.028
Jurs Wnsa 3
-15.7979
Jurs Wpsa 1
9.51849
Jurs Wpsa 3
1.99133
Num Pi Bonds
0
Tcm Name En
Poria cocos
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)
Admet Psa 2 D
76.232
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
4
Num H Donors
2
Admet Alog P98
1.089
Admet Ext Ppb
-2.93845
Drug Likeness
0.689
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
2
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
12
Rad Of Gyration
1.98234
Shadow Xyfrac
0.64123
Shadow Xzfrac
0.79365
Shadow Yzfrac
0.7803
Strain Energy
16.15
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
166.027
Molecular Sasa
317.67
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.35455
Shadow Ylength
8.73642
Shadow Zlength
3.40009
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C(C(=C1)C(=O)O)C(=O)O
Molecular Savol
284.651
Molecule Weight
166.14
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.87176
Admet Solubility
-1.096
Canonical Smiles
C1=CC=C(C(=C1)C(=O)O)C(=O)O
Herb Alias Names
phthalic acid88-99-3o-phthalic acidbenzene-1,2-dicarboxylic acidPathalic acido-dicarboxybenzeneo-benzenedicarboxylic acidAcide phtaliqueKyselina ftalova
Minimized Energy
4.26
Molecular Weight
166.030278.150376.260
Molecular Volume
116.27
Molecular Weight
166.131
Num Macro Chains
0
Molecular Formula
C16H22O4C23H36O4C8H6O4
Molecular Formula
C8H6O4
Molecular Formula
C8H6O4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.64
Admet Ext Hepatotoxic
-2.72054
Admet Unknown Alog P98
0
Molecular Surface Area
163.69
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
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.444
Admet Ext Ppb Applicability#Md
9.76025
Fda Maximum Daily Dose (Fdamdd)
0.0020.0040.016
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7752
Admet Ext Ppb Applicability#Mdpvalue
0.949514
Molecular Fractional Polar Surface Area
0.455
Admet Ext Hepatotoxic Applicability#Md
8.35298
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004757
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.76807
Quantitative Estimate Of Drug Likeness（Qed）
0.2870.5280.6890.735