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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10043
- Core Entity Id
- 14329
- Source Entity Count
- 1
- Preferred Name
- Aldrich
- Name En
- Pubchem Id
- 7041
- Smiles Canonical
- COC1=C(C(=CC=C1)OC)O
- Molecular Formula
- C8H10O3
- Molecular Weight
- 154.1650
- Inchikey
- KLIDCXVFHGNTTM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3
- Isomeric Smiles
- COC1=C(C(=CC=C1)OC)O
- Cas Id
- 33512
- Ob Score
- 37.4956
- Mol Logp
- 1.4094
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6990
- Polar Surface Area
- 38.6900
- Molecular Volume
- 127.5900
- Alogp
- 1.5550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aldrich
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aldrich
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aldrich
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,3-Dimethoxy-2-hydroxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dimethoxy-2-hydroxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dimethyl pyrogallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dimethyl pyrogallate
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-DIMETHOXYPHENOL
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-dimethoxy phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-1,3-dimethoxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-1,3-dimethoxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
91-10-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
91-10-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 2,6-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 2,6-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrogallol 1,3-dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrogallol 1,3-dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Syringol
Role
alias
Source
HERB_v2
Preferred
No
Name
Syringol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Dimethoxyphenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6-dimethoxyphenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
草果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Amomum tsao-ko Crevost
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1,3-Di-o-methylpyrogallol
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Dwumetoksyfenol [Polish]
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-dimethoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
38772_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
C10787
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:955
Role
alias
Source
TCMBank
Preferred
No
Name
D135550_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-041-1
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3137
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrogallol dimethylether
Role
alias
Source
TCMBank
Preferred
No
Name
W313718_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W313726_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00154666
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Dimethoxy-2-hydroxybenzene1,3-Dimethyl pyrogallate2,6-DIMETHOXYPHENOL2,6-dimethoxy phenol2-Hydroxy-1,3-dimethoxybenzene91-10-1Phenol, 2,6-dimethoxy-Pyrogallol 1,3-dimethyl etherSyringol草果Amomum tsao-ko Crevost16.化湿药(9-9)dampness-resolving medicinal1,3-Di-o-methylpyrogallol2,6-Dwumetoksyfenol [Polish]2,6-dimethoxy-phenol38772_FLUKAC10787CHEBI:955D135550_ALDRICHEINECS 202-041-1FEMA No. 3137Pyrogallol dimethyletherW313718_ALDRICHW313726_ALDRICHZINC00154666
Cross References
Trusted external identifiers retained for this final record.
Cas
91-10-1
Herb
HBIN015108HBIN004904
Npass
NPC307875
Tcmid
2694240359
Tcmsp
MOL000077
Sym Map
SMIT02755SMIT20550
Pub Chem
7041
Tcmbank
TCMBANKIN024568TCMBANKIN061458
Etcm Ingredient
2,6-dimethoxyphenol
Itcmdb Generated
ITX-INGREDIENT-6AA2392BED70ITX-INGREDIENT-73B3D3690319ITX-INGREDIENT-C8A08FE1D6BD
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.73215
Jx
2.94338
Jy
3.1447
Bic
0.7176
Cic
0.72727
Phi
2.5932
Sic
0.78977
Log D
1.551
Sc 0
11
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
1.555
Chi 0
8.26758
Chi 1
5.29122
Chi 2
4.12667
In Ch I
InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3
Mol Wt
154.165
Pmi X
33.0092
Cas Id
33512
Energy
14.7
Sc 3 C
3
Sc 3 P
18
Smiles
c1(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c([H])c([H])c1[H]
Zagreb
50
37 Flag
37
Chi 3 C
0.52578
Chi 3 P
3.68572
Chi V 0
6.49576
Chi V 1
3.19236
Chi V 2
2.01114
C Count
8
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
1.9753
Mol Log P
1.4094
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
40.678
Chi 3 Ch
0
Dipole X
-1.09603
Dipole Y
1.85598
Dipole Z
-0.00012
Iac Mean
1.44116
In Ch Ikey
KLIDCXVFHGNTTM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
37.4955734537.496
Suppress
0
Tcm Name
草果
Admet Bbb
-0.285
Chi V 3 C
0.17375
Chi V 3 P
1.40181
Es Sum D O
0
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
2
Hbd Count
1
Iac Total
30.2645
Jurs Rasa
0.74445
Jurs Rncg
0.30603
Jurs Rncs
12.7882
Jurs Rpcg
0.30676
Jurs Rpcs
2.22271
Jurs Rpsa
0.25554
Jurs Sasa
306.915
Jurs Tasa
228.484
Jurs Tpsa
78.431
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
45.9795
Shadow Xz
29.3544
Shadow Yz
19.4418
Shadow Nu
3.0897
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/16.化湿药(9-9)/草果/Structure/2,6-dimethoxyphenol.mol2
Chi V 3 Ch
0
Dipole Mag
2.15544
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
9.338
Es Sum Ss O
9.714
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.199
Kappa 2 Am
3.47911
Kappa 3 Am
1.56879
Num Hdonors
1
Num Chains
3
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
5.076
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.88
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
2.989
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-8.38839
Jurs Dpsa 3
38.7889
Jurs Fnsa 1
0.51366
Jurs Fnsa 2
-0.5978
Jurs Fnsa 3
-0.10065
Jurs Fpsa 1
0.48633
Jurs Fpsa 2
0.20991
Jurs Fpsa 3
0.02574
Jurs Pnsa 1
157.652
Jurs Pnsa 2
-183.471
Jurs Pnsa 3
-30.8883
Jurs Ppsa 1
149.263
Jurs Ppsa 3
7.90065
Jurs Wnsa 1
48.3856
Jurs Wnsa 2
-56.31
Jurs Wnsa 3
-9.48007
Jurs Wpsa 1
45.8111
Jurs Wpsa 3
2.42482
Num Pi Bonds
0
Tcm Name En
Amomum tsao-ko Crevost
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
38.675
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
3
Num H Donors
1
Admet Alog P98
1.555
Admet Ext Ppb
-0.74284
Drug Likeness
0.699
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
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
3
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.68263
Shadow Xyfrac
0.59086
Shadow Xzfrac
0.8218
Shadow Yzfrac
0.77192
Strain Energy
15.93
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
154.063
Molecular Sasa
329.658
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5054
Shadow Ylength
7.40738
Shadow Zlength
3.40011
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C(=CC=C1)OC)O
Molecular Savol
289.158
Molecule Weight
154.18
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.33964
Admet Solubility
-1.635
Canonical Smiles
COC1=C(C(=CC=C1)OC)O
Herb Alias Names
2,6-DIMETHOXYPHENOL91-10-1SyringolPyrogallol 1,3-dimethyl etherPhenol, 2,6-dimethoxy-2-Hydroxy-1,3-dimethoxybenzene1,3-Dimethyl pyrogallate1,3-Dimethoxy-2-hydroxybenzene2,6-dimethoxy phenol
Minimized Energy
-1.23
Molecular Weight
154.060
Molecular Volume
127.59
Molecular Weight
154.163
Num Macro Chains
0
Molecular Formula
C8H10O3
Molecular Formula
C8H10O3
Molecular Formula
C8H10O3
Num Rotatable Bonds
2
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
2
Molecular Polar Sasa
64.2143
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.153
Admet Ext Hepatotoxic
-1.98056
Admet Unknown Alog P98
0
Molecular Surface Area
173.88
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
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
38.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.194
Admet Ext Ppb Applicability#Md
9.43611
Fda Maximum Daily Dose (Fdamdd)
0.033
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2883
Admet Ext Ppb Applicability#Mdpvalue
0.981933
Molecular Fractional Polar Surface Area
0.222
Admet Ext Hepatotoxic Applicability#Md
9.63027
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.012774
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.18573
Quantitative Estimate Of Drug Likeness（Qed）
0.699