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: 10Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34311
- Core Entity Id
- 41333
- Source Entity Count
- 1
- Preferred Name
- Synthol
- Name En
- Pubchem Id
- 7043
- Smiles Canonical
- COC1=CC=CC=C1OC
- Molecular Formula
- C8H10O2
- Molecular Weight
- 138.1660
- Inchikey
- ABDKAPXRBAPSQN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
- Isomeric Smiles
- COC1=CC=CC=C1OC
- Cas Id
- 91-16-7
- Ob Score
- 36.8188
- Mol Logp
- 1.7038
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6190
- Polar Surface Area
- 18.4600
- Molecular Volume
- 116.9600
- Alogp
- 1.7970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Synthol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Synthol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Synthol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Synthol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Veratrole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Veratrole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Veratrole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
veratrole;1,2-dimethoxy-benzene;Synthol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蜂斗菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FENG DOU CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Butterbur
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2-Dimethoxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Dimethoxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Dimethoxybenzol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Dimethoxybenzol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methoxyanisole
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methoxyanisole
Role
alias
Source
itcmdb_public
Preferred
No
Name
91-16-7
Role
alias
Source
HERB_v2
Preferred
No
Name
91-16-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 1,2-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 1,2-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Catechol dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Catechol dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
O-DIMETHOXYBENZENE
Role
alias
Source
HERB_v2
Preferred
No
Name
O-DIMETHOXYBENZENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrocatechol dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrocatechol dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Veratrol
Role
alias
Source
HERB_v2
Preferred
No
Name
Veratrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Veratrole
Role
alias
Source
itcmdb_public
Preferred
No
Name
Veratrole
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Veratroleveratrole;1,2-dimethoxy-benzene;Synthol蜂斗菜FENG DOU CAIJapanese Butterbur1,2-Dimethoxybenzene2-Dimethoxybenzol2-Methoxyanisole91-16-7Benzene, 1,2-dimethoxy-Catechol dimethyl etherO-DIMETHOXYBENZENEPyrocatechol dimethyl etherVeratrol
Cross References
Trusted external identifiers retained for this final record.
Cas
91-16-7
Herb
HBIN000816HBIN045250HBIN047814
Npass
NPC114458NPC206876
Tcmid
2237340360
Tcmsp
MOL006108
Sym Map
SMIT07778
Pub Chem
7043
Tcmbank
TCMBANKIN057530TCMBANKIN061869
Itcmdb Generated
ITX-INGREDIENT-F66D74F91A35
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.32192
Jx
2.83487
Jy
3.0061
Bic
0.62747
Cic
1
Phi
2.42411
Sic
0.69896
Log D
1.797
Sc 0
10
Sc 1
10
Sc 2
12
Type
Other ingredients
Alog P
1.797
Chi 0
7.39734
Chi 1
4.88053
Chi 2
3.62111
In Ch I
InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
Mol Wt
138.166
Pmi X
41.3056
Cas Id
91-16-7
Energy
19.03
Sc 3 C
2
Sc 3 P
15
Smiles
COC1=CC=CC=C1OCc1([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c1[H]
Zagreb
44
Chi 3 C
0.33333
Chi 3 P
3.11525
Chi V 0
6.12589
Chi V 1
3.05209
Chi V 2
1.85498
Kappa 1
8.1
Kappa 2
4
Kappa 3
1.99111
Mol Log P
1.7038
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
38.984
Chi 3 Ch
0
Dipole X
-0.27198
Dipole Y
0.59232
Dipole Z
0.00002
Iac Mean
1.36096
In Ch Ikey
ABDKAPXRBAPSQN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
36.8188313836.819
Suppress
0
Tcm Name
蜂斗菜
Admet Bbb
0.119
Chi V 3 C
0.11785
Chi V 3 P
1.28898
Es Sum D O
0
Es Sum T N
0
E Adj Equ
79.504
E Adj Mag
110.039
Hba Count
2
Hbd Count
0
Iac Total
27.2193
Jurs Rasa
0.89544
Jurs Rncg
0.39823
Jurs Rncs
3.92561
Jurs Rpcg
0.35603
Jurs Rpcs
2.57975
Jurs Rpsa
0.10455
Jurs Sasa
291.036
Jurs Tasa
260.607
Jurs Tpsa
30.4295
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
42.5855
Shadow Xz
22.7016
Shadow Yz
20.3658
Shadow Nu
2.44175
Tcm Name2
FENG DOU CAI
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/8825.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.65178
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
10.022
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.2494
Kappa 2 Am
3.34387
Kappa 3 Am
1.56554
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.528
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.537
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
3.245
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-13.7642
Jurs Dpsa 3
22.9844
Jurs Fnsa 1
0.52364
Jurs Fnsa 2
-0.45571
Jurs Fnsa 3
-0.05569
Jurs Fpsa 1
0.47635
Jurs Fpsa 2
0.14017
Jurs Fpsa 3
0.02328
Jurs Pnsa 1
152.4
Jurs Pnsa 2
-132.626
Jurs Pnsa 3
-16.2068
Jurs Ppsa 1
138.636
Jurs Ppsa 3
6.77763
Jurs Wnsa 1
44.354
Jurs Wnsa 2
-38.5988
Jurs Wnsa 3
-4.71677
Jurs Wpsa 1
40.3481
Jurs Wpsa 3
1.97253
Num Pi Bonds
0
Tcm Name En
Japanese Butterbur
Admet Psa 2 D
17.86
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
2
Num H Donors
0
Admet Alog P98
1.797
Admet Ext Ppb
0.015081
Drug Likeness
0.619
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
0
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
2
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.59574
Shadow Xyfrac
0.67094
Shadow Xzfrac
0.80423
Shadow Yzfrac
0.78347
Strain Energy
15.3
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
138.068
Molecular Sasa
320.022
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.3021
Shadow Ylength
7.64521
Shadow Zlength
3.40005
Admet Bbb Level
1
Isomeric Smiles
COC1=CC=CC=C1OC
Molecular Savol
280.026
Molecule Weight
138.18
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.7278
Admet Solubility
-2.217
Canonical Smiles
COC1=CC=CC=C1OC
Herb Alias Names
1,2-DimethoxybenzeneVeratrole91-16-7VeratrolO-DIMETHOXYBENZENEPyrocatechol dimethyl etherCatechol dimethyl etherBenzene, 1,2-dimethoxy-2-Methoxyanisole2-Dimethoxybenzol
Minimized Energy
3.73
Molecular Volume
116.96
Molecular Weight
138.16 g/mol138.164
Num Macro Chains
0
Molecular Formula
C8H10O2
Molecular Formula
C8H10O2
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
28.7127
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.61
Admet Ext Hepatotoxic
-3.55044
Admet Unknown Alog P98
0
Molecular Surface Area
162.59
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
18.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.089
Admet Ext Ppb Applicability#Md
7.27348
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.9302
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.113
Admet Ext Hepatotoxic Applicability#Md
8.0288
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003425
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.878503