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: 3Ingredient: 1Target: 11Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1253
- Core Entity Id
- 4587
- Source Entity Count
- 1
- Preferred Name
- 2,6-dimethoxybenzoic acid
- Name En
- Pubchem Id
- 15109
- Smiles Canonical
- COC1=C(C(=CC=C1)OC)C(=O)O
- Molecular Formula
- C9H10O4
- Molecular Weight
- 182.1750
- Inchikey
- MBIZFBDREVRUHY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
- Isomeric Smiles
- COC1=C(C(=CC=C1)OC)C(=O)O
- Cas Id
- 1466-76-8
- Ob Score
- 62.6840
- Mol Logp
- 1.4020
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7670
- Polar Surface Area
- 55.7600
- Molecular Volume
- 138.9100
- Alogp
- 1.4260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,6-Dimethoxy benzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6-Dimethoxy benzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,6-Dimethoxybenzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6-dimethoxybenzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6-dimethoxybenzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
仙茅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAN MAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Cruculigo
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1466-76-8
Role
alias
Source
HERB_v2
Preferred
No
Name
1466-76-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-dimethoxy-benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-dimethoxy-benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 2,6-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2,6-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:89493
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:89493
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL488609
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL488609
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID4046999
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID4046999
Role
alias
Source
itcmdb_public
Preferred
No
Name
G6B3P1LO43
Role
alias
Source
HERB_v2
Preferred
No
Name
G6B3P1LO43
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00002437
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00002437
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 28591
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 28591
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-dimethoxyl benzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Curculigo orchioides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
2,6-dimethoxy benzoicacid
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS018090
Role
alias
Source
TCMBank
Preferred
No
Name
D131601_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 215-985-4
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213894
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,6-Dimethoxy benzoic acid仙茅XIAN MAOCommon Cruculigo1466-76-82,6-dimethoxy-benzoic acidBenzoic acid, 2,6-dimethoxy-CHEBI:89493CHEMBL488609DTXSID4046999G6B3P1LO43MFCD00002437NSC 285912,6-dimethoxyl benzoic acidCurculigo orchioides13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal2,6-dimethoxy benzoicacidAIDS018090D131601_ALDRICHEINECS 215-985-4InChI=1/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11ST5213894
Cross References
Trusted external identifiers retained for this final record.
Cas
1466-76-8
Herb
HBIN004900HBIN004901
Npass
NPC6888
Tcmid
405256199
Tcmsp
MOL004167
Sym Map
SMIT06131SMIT15146
Pub Chem
15109
Tcmbank
TCMBANKIN026939TCMBANKIN033848TCMBANKIN061456
Etcm Ingredient
2,6-Dimethoxy benzoic acid
Itcmdb Generated
ITX-INGREDIENT-C67DA42AE6D8ITX-INGREDIENT-F201CA602F08ITX-INGREDIENT-8B8A48606375
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08505
Jx
3.13318
Jy
3.34646
Bic
0.75476
Cic
0.61538
Phi
3.13366
Sic
0.83369
Log D
-0.046
Sc 0
13
Sc 1
13
Sc 2
17
Type
Other ingredients
Alog P
1.426
Chi 0
9.84493
Chi 1
6.2019
Chi 2
5.08892
In Ch I
InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
Mol Wt
182.175
Pmi X
68.6617
Cas Id
1466-76-8
Energy
15.94
Sc 3 C
4
Sc 3 P
22
Smiles
c1(OC([H])([H])[H])c(C(O[H])=O)c(OC([H])([H])[H])c([H])c([H])c1[H]
Zagreb
60
37 Flag
37
Chi 3 C
0.77777
Chi 3 P
4.05704
Chi V 0
7.404
Chi V 1
3.64649
Chi V 2
2.34268
C Count
9
Kappa 1
11.0769
Kappa 2
5.02422
Kappa 3
2.47933
Mol Log P
1.402
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
45.742
Chi 3 Ch
0
Dipole X
-0.40916
Dipole Y
1.48805
Dipole Z
-0.00026
Iac Mean
1.49101
In Ch Ikey
MBIZFBDREVRUHY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
62.68462.68447603
Suppress
0
Tcm Name
仙茅
Admet Bbb
-0.599
Chi V 3 C
0.22599
Chi V 3 P
1.64169
Es Sum D O
10.8
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
3
Hbd Count
0
Iac Total
34.2933
Jurs Rasa
0.68482
Jurs Rncg
0.24818
Jurs Rncs
2.1274
Jurs Rpcg
0.44207
Jurs Rpcs
4.27087
Jurs Rpsa
0.31517
Jurs Sasa
331.171
Jurs Tasa
226.793
Jurs Tpsa
104.378
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
52.7513
Shadow Xz
29.3027
Shadow Yz
22.0128
Shadow Nu
3.0922
Tcm Name2
XIAN MAO
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2007_3d_all/06200.mol2
Reference
4499
Chi V 3 Ch
0
Dipole Mag
1.54327
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
8.848
Es Sum Ss O
9.776
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.85496
Kappa 2 Am
4.13372
Kappa 3 Am
1.92017
Num Hdonors
1
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
4.821
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.644
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.061
Es Sum S Ch3
2.835
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-16.2212
Jurs Dpsa 3
42.4129
Jurs Fnsa 1
0.52449
Jurs Fnsa 2
-0.73615
Jurs Fnsa 3
-0.09748
Jurs Fpsa 1
0.4755
Jurs Fpsa 2
0.31776
Jurs Fpsa 3
0.03059
Jurs Pnsa 1
173.696
Jurs Pnsa 2
-243.79
Jurs Pnsa 3
-32.2816
Jurs Ppsa 1
157.475
Jurs Ppsa 3
10.1313
Jurs Wnsa 1
57.5232
Jurs Wnsa 2
-80.7362
Jurs Wnsa 3
-10.6907
Jurs Wpsa 1
52.1512
Jurs Wpsa 3
3.3552
Num Pi Bonds
0
Tcm Name En
Common Cruculigo
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
55.976
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
2
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
1
Admet Alog P98
1.427
Admet Ext Ppb
-3.22679
Drug Likeness
0.767
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
2
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
10
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.89184
Shadow Xyfrac
0.61096
Shadow Xzfrac
0.8197
Shadow Yzfrac
0.78835
Strain Energy
17.37
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
182.058
Molecular Sasa
355.032
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5138
Shadow Ylength
8.21222
Shadow Zlength
3.40008
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C(=CC=C1)OC)C(=O)O
Molecular Savol
313.157
Molecule Weight
182.19
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.72396
Admet Solubility
-1.719
Canonical Smiles
COC1=C(C(=CC=C1)OC)C(=O)O
Herb Alias Names
1466-76-8Benzoic acid, 2,6-dimethoxy-2,6-dimethoxy-benzoic acidMFCD00002437NSC 28591CHEMBL488609G6B3P1LO43DTXSID4046999CHEBI:89493
Minimized Energy
-1.43
Molecular Weight
196.070
Molecular Volume
138.91
Molecular Weight
182.173
Num Macro Chains
0
Molecular Formula
C10H12O4
Molecular Formula
C9H10O4
Molecular Formula
C9H10O4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.647
Admet Ext Hepatotoxic
-2.90665
Admet Unknown Alog P98
0
Molecular Surface Area
198.5
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.256
Admet Ext Ppb Applicability#Md
9.34973
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5204
Admet Ext Ppb Applicability#Mdpvalue
0.986725
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
10.2257
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8.7e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.053866
Quantitative Estimate Of Drug Likeness（Qed）
0.687