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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3291
- Core Entity Id
- 6844
- Source Entity Count
- 1
- Preferred Name
- 3,4,5-trimethoxytoluene
- Name En
- Pubchem Id
- 80922
- Smiles Canonical
- CC1=CC(=C(C(=C1)OC)OC)OC
- Molecular Formula
- C10H14O3
- Molecular Weight
- 182.2190
- Inchikey
- KCIZTNZGSBSSRM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3
- Isomeric Smiles
- CC1=CC(=C(C(=C1)OC)OC)OC
- Cas Id
- 6443-69-2
- Ob Score
- 23.7290
- Mol Logp
- 2.0208
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7150
- Polar Surface Area
- 27.6900
- Molecular Volume
- 159.1500
- Alogp
- 2.2670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4,5-Trimethoxytoluene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4,5-Trimethoxytoluene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4,5-trimethoxytoluene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4,5-trimethoxytoluene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2,3-Trimethoxy-5-methylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3-Trimethoxy-5-methylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
6443-69-2
Role
alias
Source
HERB_v2
Preferred
No
Name
6443-69-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 1,2,3-trimethoxy-5-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, 1,2,3-trimethoxy-5-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81354
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81354
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL156710
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL156710
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80214683
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80214683
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 229-239-0
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 229-239-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00008397
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00008397
Role
alias
Source
HERB_v2
Preferred
No
Name
Toluene, 3,4,5-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Toluene, 3,4,5-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5-trimethoxytoluene3 (=1,2,3-trimethoxy-5-methylbenzene)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-4methylbenzene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
HAN CHENG XI XIN;XI XIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wild ginger;Siebold Wildginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,3-Trimethoxy-5-methylbenzene6443-69-2Benzene, 1,2,3-trimethoxy-5-methyl-CHEBI:81354CHEMBL156710DTXSID80214683EINECS 229-239-0MFCD00008397Toluene, 3,4,5-trimethoxy-3,4,5-trimethoxytoluene3 (=1,2,3-trimethoxy-5-methylbenzene)1-4methylbenzeneHAN CHENG XI XIN;XI XINWild ginger;Siebold Wildginger1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
6443-69-2
Herb
HBIN007305
Npass
NPC165386
Tcmid
219033214040658
Tcmsp
MOL002689
Sym Map
SMIT01143SMIT18034
Pub Chem
80922
Tcmbank
TCMBANKIN059829TCMBANKIN024825TCMBANKIN050518
Etcm Ingredient
1-4methylbenzene
Itcmdb Generated
ITX-INGREDIENT-004F2CBF3779ITX-INGREDIENT-DF60AA01FAECITX-INGREDIENT-EEA95F807884
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.66122
Jx
3.08587
Jy
3.3008
Bic
0.6653
Cic
1.03921
Phi
3.42161
Sic
0.71916
Log D
2.267
Sc 0
13
Sc 1
13
Sc 2
17
Type
Other ingredients
Alog P
2.267
Chi 0
9.84493
Chi 1
6.22307
Chi 2
4.98533
In Ch I
InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3
Mol Wt
182.219
Pmi X
81.7276
Cas Id
6443-69-2
Energy
31.43
Sc 3 C
4
Sc 3 P
22
Smiles
CC1=CC(=C(C(=C1)OC)OC)OC
Zagreb
60
37 Flag
37
Chi 3 C
0.75809
Chi 3 P
4.14139
Chi V 0
8.37944
Chi V 1
3.99181
Chi V 2
2.70268
C Count
10
Kappa 1
11.0769
Kappa 2
5.02422
Kappa 3
2.47933
Mol Log P
2.02082
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
50.488
Chi 3 Ch
0
Dipole X
-0.34403
Dipole Y
-0.69415
Dipole Z
9e-05
Iac Mean
1.37425
In Ch Ikey
KCIZTNZGSBSSRM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
23.72923.729030823.729031
Suppress
0
Tcm Name
细辛
Admet Bbb
0.123
Chi V 3 C
0.33554
Chi V 3 P
1.80906
Es Sum D O
0
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
3
Hbd Count
0
Iac Total
37.1048
Jurs Rasa
0.89836
Jurs Rncg
0.29505
Jurs Rncs
2.65561
Jurs Rpcg
0.28284
Jurs Rpcs
2.04941
Jurs Rpsa
0.10163
Jurs Sasa
347.893
Jurs Tasa
312.535
Jurs Tpsa
35.3582
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
55.9433
Shadow Xz
26.9708
Shadow Yz
25.8808
Shadow Nu
2.9001
Tcm Name2
汉城细辛 Asarum sieboldii
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/细辛/汉城细辛 Asarum sieboldii/structure/‘3,4,5-trimethoxytoluene3 (=1,2,3-trimethoxy-5-methylbenzene).mol2
Chi V 3 Ch
0
Dipole Mag
0.77471
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
15.472
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.1826
Kappa 2 Am
4.36831
Kappa 3 Am
2.06462
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
0
Es Count T N
0
Es Sum Aa Ch
3.808
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.101
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
6.785
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
54.9726
Jurs Dpsa 3
26.25
Jurs Fnsa 1
0.42099
Jurs Fnsa 2
-0.49432
Jurs Fnsa 3
-0.04634
Jurs Fpsa 1
0.579
Jurs Fpsa 2
0.2767
Jurs Fpsa 3
0.02911
Jurs Pnsa 1
146.46
Jurs Pnsa 2
-171.97
Jurs Pnsa 3
-16.12
Jurs Ppsa 1
201.433
Jurs Ppsa 3
10.1299
Jurs Wnsa 1
50.9525
Jurs Wnsa 2
-59.827
Jurs Wnsa 3
-5.60805
Jurs Wpsa 1
70.0771
Jurs Wpsa 3
3.52413
Num Pi Bonds
0
Tcm Name En
Wild ginger (xi xin)
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
26.79
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
3
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
0
Admet Alog P98
2.266
Admet Ext Ppb
-0.847793
Drug Likeness
0.715
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
4
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
14
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.77784
Shadow Xyfrac
0.60041
Shadow Xzfrac
0.80444
Shadow Yzfrac
0.80555
Strain Energy
22.04
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
182.094
Molecular Sasa
375.703
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.86065
Shadow Ylength
9.44907
Shadow Zlength
3.4001
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CC1=CC(=C(C(=C1)OC)OC)OC
Molecular Savol
326.756
Molecule Weight
182.24
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.72811
Admet Solubility
-2.834
Canonical Smiles
CC1=CC(=C(C(=C1)OC)OC)OC
Herb Alias Names
6443-69-21,2,3-Trimethoxy-5-methylbenzeneBenzene, 1,2,3-trimethoxy-5-methyl-Toluene, 3,4,5-trimethoxy-EINECS 229-239-0MFCD00008397CHEMBL156710CHEBI:81354DTXSID80214683
Minimized Energy
9.39
Molecular Weight
182.090
Molecular Volume
159.15
Molecular Weight
182.22
Molecule Formula
C10H14O3
Num Macro Chains
0
Molecular Formula
C10H14O3
Molecular Formula
C10H14O3
Molecular Formula
C10H14O3
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
34.7435
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.225
Admet Ext Hepatotoxic
-2.86309
Admet Unknown Alog P98
0
Molecular Surface Area
219.39
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
3
Molecular Polar Surface Area
27.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.092
Admet Ext Ppb Applicability#Md
7.99651
Fda Maximum Daily Dose (Fdamdd)
0.026
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2239
Admet Ext Ppb Applicability#Mdpvalue
0.999988
Molecular Fractional Polar Surface Area
0.126
Admet Ext Hepatotoxic Applicability#Md
7.63296
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001807
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.956574
Quantitative Estimate Of Drug Likeness（Qed）
0.715