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: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1254
- Core Entity Id
- 4588
- Source Entity Count
- 1
- Preferred Name
- Dmbq
- Name En
- Pubchem Id
- 406189
- Smiles Canonical
- COC1=CC(=O)C=C(OC)C1=O
- Molecular Formula
- C8H8O4
- Molecular Weight
- 168.1480
- Inchikey
- OLBNOBQOQZRLMP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3
- Isomeric Smiles
- COC1=CC(=O)C=C(C1=O)OC
- Cas Id
- 530-55-2
- Ob Score
- 11.9969
- Mol Logp
- 0.1988
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5520
- Polar Surface Area
- 52.6000
- Molecular Volume
- 131.0200
- Alogp
- 0.0630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,6-Dimethoxybenzoquinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dmbq
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,6-Dimethoxybenzoquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6-Dimethoxybenzoquinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6-dimethoxy-1,4-benzoquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6-dimethoxy-1,4-benzoquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6-dimethoxy-1,4-benzoquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6-dimethoxybenzoquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6-dimethoxybenzoquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
DMBQ;2,6-dimethoxybenzoquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dmbq
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dmbq
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dmbq
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
春福寿草; 刺五加; 樗白皮; 催吐萝芙木; 小麦; 披针形荛花*; 尖叶梣; 樗白皮; 三七草; 米麦鹅掌柴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUN FU SHOU CAO; CI WU JIA; CHU BAI PI; CUI TU LUO FU MU; XIAO MAI; PI ZHEN XING YAO HUA; JIAN YE CEN; SAN QI CAO; MI MAI E ZHANG CHAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yel low Adonis ; Manyprickle Acanthopanax; Tree of Heaven Ailanthus Bast; Emitic Devilpepper;Wheat ; Lanceolate Stringbush*; AcuteIeaf Ash Bark; Gynura; Densevein Schefflera
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,5-Cyclohexadiene-1,4-dione, 2,6-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Cyclohexadiene-1,4-dione, 2,6-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Cyclohexadiene-1,4-dione, 2,6-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Cyclohexadiene-1,4-dione, 2,6-dimethoxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Cyclohexadiene-1,4-dione, 2,6-dimethoxy-, radical ion(1-)
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Dimethoxy-1,4-benzoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Dimethoxy-1,4-benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Dimethoxy-1,4-benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Dimethoxy-p-benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Dimethoxy-p-benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Dimethoxy-p-benzoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Dimethoxy-p-quinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Dimethoxy-p-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Dimethoxy-p-quinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Dimethoxybenzo-1,4-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Dimethoxybenzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Dimethoxybenzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Dimethoxybenzoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Dimethoxyquinone
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Dimethoxyquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Dimethoxyquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Dimethoxysemiquinone anions
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Dimethoxysemiquinone anions
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Dimethoxysemiquinone anions
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Dimethoxysemiquinone radicals
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-dimethoxycyclohexa-2,5-diene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-dimethoxycyclohexa-2,5-diene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-dimethoxycyclohexa-2,5-diene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
26547-64-8
Role
alias
Source
TCMBank
Preferred
No
Name
428566_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
530-55-2
Role
alias
Source
TCMBank
Preferred
No
Name
530-55-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
530-55-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS011961
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001673
Role
alias
Source
TCMBank
Preferred
No
Name
C10331
Role
alias
Source
TCMBank
Preferred
No
Name
CDS1_000340
Role
alias
Source
TCMBank
Preferred
No
Name
DIMETHOXYBENZOQUINONE,2,6-
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_001380
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-484-7
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001203
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003771
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006339
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001173
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001955
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001203
Role
alias
Source
TCMBank
Preferred
No
Name
Maybridge1_002628
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095215-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095215-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_001958
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 24500
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 24500
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 24500
Role
alias
Source
TCMBank
Preferred
No
Name
NSC56336
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066389.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000882
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM200413
Role
alias
Source
TCMBank
Preferred
No
Name
ST5331798
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000781
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000177
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001608
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000335
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000723
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00137119
Role
alias
Source
TCMBank
Preferred
No
Name
ghl.PD_Mitscher_leg0.4
Role
alias
Source
TCMBank
Preferred
No
Name
p-Benzoquinone, 2,6-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,6-Dimethoxybenzoquinone2,6-dimethoxy-1,4-benzoquinoneDMBQ;2,6-dimethoxybenzoquinone春福寿草; 刺五加; 樗白皮; 催吐萝芙木; 小麦; 披针形荛花*; 尖叶梣; 樗白皮; 三七草; 米麦鹅掌柴CHUN FU SHOU CAO; CI WU JIA; CHU BAI PI; CUI TU LUO FU MU; XIAO MAI; PI ZHEN XING YAO HUA; JIAN YE CEN; SAN QI CAO; MI MAI E ZHANG CHAIYel low Adonis ; Manyprickle Acanthopanax; Tree of Heaven Ailanthus Bast; Emitic Devilpepper;Wheat ; Lanceolate Stringbush*; AcuteIeaf Ash Bark; Gynura; Densevein Schefflera2,5-Cyclohexadiene-1,4-dione, 2,6-dimethoxy-2,5-Cyclohexadiene-1,4-dione, 2,6-dimethoxy- (9CI)2,5-Cyclohexadiene-1,4-dione, 2,6-dimethoxy-, radical ion(1-)2,6-Dimethoxy-p-benzoquinone2,6-Dimethoxy-p-quinone2,6-Dimethoxybenzo-1,4-quinone2,6-Dimethoxyquinone2,6-Dimethoxysemiquinone anions2,6-Dimethoxysemiquinone radicals2,6-dimethoxycyclohexa-2,5-diene-1,4-dione26547-64-8428566_ALDRICH530-55-2AIDS011961BSPBio_001673C10331CDS1_000340DIMETHOXYBENZOQUINONE,2,6-DivK1c_001380EINECS 208-484-7KBio2_001203KBio2_003771KBio2_006339KBio3_001173KBioGR_001955KBioSS_001203Maybridge1_002628NCGC00095215-01NCGC00095215-02NCI60_001958NSC 24500NSC56336SDCCGMLS-0066389.P001SPBio_000882SPECTRUM200413ST5331798Spectrum2_000781Spectrum3_000177Spectrum4_001608Spectrum5_000335Spectrum_000723ZINC00137119ghl.PD_Mitscher_leg0.4p-Benzoquinone, 2,6-dimethoxy-
Cross References
Trusted external identifiers retained for this final record.
Cas
530-55-2
Herb
HBIN004889HBIN004902HBIN024331
Npass
NPC110396NPC120730NPC138582
Tcmid
347126203
Tcmsp
MOL005080
Sym Map
SMIT06890SMIT20549
Tcm Id
8825
Pub Chem
40618968262
Tcmbank
TCMBANKIN022882TCMBANKIN055764TCMBANKIN061810
Itcmdb Generated
ITX-INGREDIENT-28FD2C34D22DITX-INGREDIENT-628776351D9C
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.75162
Jx
2.81236
Jy
3.02867
Bic
0.6879
Cic
0.83333
Phi
2.52068
Sic
0.76754
Log D
0.063
Sc 0
12
Sc 1
12
Sc 2
16
Type
Other ingredients
Alog P
0.063
Chi 0
9.13782
Chi 1
5.68507
Chi 2
4.77234
In Ch I
InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3
Mol Wt
168.148
Pmi X
61.9089
Cas Id
530-55-2
Energy
6.15
Sc 3 C
4
Sc 3 P
20
Smiles
C1(OC([H])([H])[H])=C([H])C(=O)C([H])=C(OC([H])([H])[H])C1=OCOC1=C(C(=O)C(=C(C1=O)C2=CN=C(S2)N3CCCCC3)OC)C4=CN=C(S4)N5CCCCC5COC1=CC(=O)C=C(C1=O)OC
Zagreb
56
Chi 3 C
0.81445
Chi 3 P
3.94613
Chi V 0
6.78769
Chi V 1
3.28769
Chi V 2
2.15691
Kappa 1
10.0833
Kappa 2
4.29687
Kappa 3
2.25
Mol Log P
0.1987999999999999
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
44.078
Chi 3 Ch
0
Dipole X
-0.37261
Dipole Y
-1.23413
Dipole Z
0.00012
Iac Mean
1.52192
In Ch Ikey
OLBNOBQOQZRLMP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
11.9969265511.99692711.997
Suppress
0
Tcm Name
春福寿草; 刺五加; 樗白皮; 催吐萝芙木; 小麦; 披针形荛花*; 尖叶梣; 樗白皮; 三七草; 米麦鹅掌柴
Admet Bbb
-0.965
Chi V 3 C
0.23692
Chi V 3 P
1.43411
Es Sum D O
22.076
Es Sum T N
0
E Adj Equ
110.045
E Adj Mag
160
Hba Count
4
Hbd Count
0
Iac Total
30.4386
Jurs Rasa
0.59708
Jurs Rncg
0.27303
Jurs Rncs
5.0318
Jurs Rpcg
0.29659
Jurs Rpcs
2.14905
Jurs Rpsa
0.40291
Jurs Sasa
317.946
Jurs Tasa
189.84
Jurs Tpsa
128.107
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
48.5319
Shadow Xz
27.4626
Shadow Yz
20.9407
Shadow Nu
2.95492
Tcm Name2
CHUN FU SHOU CAO; CI WU JIA; CHU BAI PI; CUI TU LUO FU MU; XIAO MAI; PI ZHEN XING YAO HUA; JIAN YE CEN; SAN QI CAO; MI MAI E ZHANG CHAI
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/2479.mol2
Reference
2, 6, 658, 660, 4600, 4947, 5427
Chi V 3 Ch
0
Dipole Mag
1.28914
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
0
Es Sum Ss O
9.351
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.8331
Kappa 2 Am
3.42441
Kappa 3 Am
1.68354
Num Hdonors
0
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
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.259
Es Sum Dss C
-0.679
Es Sum S Ch3
2.657
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
76.2245
Jurs Dpsa 3
48.054
Jurs Fnsa 1
0.38012
Jurs Fnsa 2
-0.48047
Jurs Fnsa 3
-0.1166
Jurs Fpsa 1
0.61987
Jurs Fpsa 2
0.49842
Jurs Fpsa 3
0.03454
Jurs Pnsa 1
120.861
Jurs Pnsa 2
-152.761
Jurs Pnsa 3
-37.071
Jurs Ppsa 1
197.085
Jurs Ppsa 3
10.9829
Jurs Wnsa 1
38.4273
Jurs Wnsa 2
-48.5698
Jurs Wnsa 3
-11.7866
Jurs Wpsa 1
62.6626
Jurs Wpsa 3
3.49198
Num Pi Bonds
0
Tcm Name En
Yel low Adonis ; Manyprickle Acanthopanax; Tree of Heaven Ailanthus Bast; Emitic Devilpepper;Wheat ; Lanceolate Stringbush*; AcuteIeaf Ash Bark; Gynura; Densevein Schefflera
Admet Psa 2 D
52.461
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
0
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
0
Admet Alog P98
0.063
Admet Ext Ppb
-7.47454
Drug Likeness
0.552
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
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
4
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
1.85782
Shadow Xyfrac
0.60784
Shadow Xzfrac
0.80392
Shadow Yzfrac
0.775
Strain Energy
3.93
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
168.042
Molecular Sasa
329.171
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.047
Shadow Ylength
7.94691
Shadow Zlength
3.40009
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=O)C=C(C1=O)OC
Molecular Savol
291.619
Molecule Weight
168.16
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.31643
Admet Solubility
-0.939
Canonical Smiles
COC1=CC(=O)C=C(C1=O)OC
Herb Alias Names
530-55-22,6-Dimethoxy-p-benzoquinone2,6-Dimethoxyquinone2,6-dimethoxycyclohexa-2,5-diene-1,4-dione2,6-Dimethoxybenzoquinone2,6-Dimethoxy-p-quinone2,5-Cyclohexadiene-1,4-dione, 2,6-dimethoxy-NSC 245002,6-Dimethoxysemiquinone anions
Minimized Energy
2.22
Molecular Volume
131.02
Molecular Weight
168.147168.15168.15 g/mol
Num Macro Chains
0
Molecular Formula
C8H8O4
Molecular Formula
C8H8O4
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
82.3911
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.266
Admet Ext Hepatotoxic
-3.01243
Admet Unknown Alog P98
0
Molecular Surface Area
181.25
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
52.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.25
Admet Ext Ppb Applicability#Md
8.98047
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.1856
Admet Ext Ppb Applicability#Mdpvalue
0.997011
Molecular Fractional Polar Surface Area
0.29
Admet Ext Hepatotoxic Applicability#Md
9.24432
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.015587
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.338598