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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 394
- Core Entity Id
- 3632
- Source Entity Count
- 1
- Preferred Name
- 2,3,5-trimethoxytoluene
- Name En
- Pubchem Id
- 170114
- Smiles Canonical
- CC1=CC(=CC(=C1OC)OC)OC
- Molecular Formula
- C10H14O3
- Molecular Weight
- 182.2190
- Inchikey
- HLFDEAPOXFIBPC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H14O3/c1-7-5-8(11-2)6-9(12-3)10(7)13-4/h5-6H,1-4H3
- Isomeric Smiles
- CC1=CC(=CC(=C1OC)OC)OC
- Cas Id
- Ob Score
- 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
- 160.1800
- Alogp
- 2.2670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3,5-Trimethoxytoluene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3,5-Trimethoxytoluene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3,5-trimethoxytoluene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3,5-trimethoxytoluene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3,5-trimethoxytoluene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2,5-Trimethoxy-3-methylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,5-Trimethoxy-3-methylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,5-Trimethoxy-3-methylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,5-Trimethoxytoluene
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,6-Trimethoxytoluene
Role
alias
Source
TCMBank
Preferred
No
Name
38790-14-6
Role
alias
Source
HERB_v2
Preferred
No
Name
38790-14-6
Role
alias
Source
TCMBank
Preferred
No
Name
38790-14-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L5503
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q564U
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:167414
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:167414
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK4I0491
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID00114550
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID00114550
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40192059
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40192059
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40192059
Role
alias
Source
itcmdb_public
Preferred
No
Name
HLFDEAPOXFIBPC-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H14O3/c1-7-5-8(11-2)6-9(12-3)10(7)13-4/h5-6H,1-4H
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL684136
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL684136
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL684136
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzene, 1,2,5-trimethoxy-3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
benzene, 1,2,5-trimethoxy-3-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
benzene, 1,2,5-trimethoxy-3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
细辛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI XIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siebold Wildginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,5-Trimethoxy-3-methylbenzene3,5,6-Trimethoxytoluene38790-14-6AC1L5503AC1Q564UCHEBI:167414CTK4I0491DTXCID00114550DTXSID40192059HLFDEAPOXFIBPC-UHFFFAOYSA-NInChI=1/C10H14O3/c1-7-5-8(11-2)6-9(12-3)10(7)13-4/h5-6H,1-4HSCHEMBL684136benzene, 1,2,5-trimethoxy-3-methyl-细辛XI XINSiebold Wildginger
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003923
Npass
NPC149412
Tcmid
21919
Sym Map
SMIT18036
Pub Chem
170114
Tcmbank
TCMBANKIN021219TCMBANKIN052027
Etcm Ingredient
2,3,5-Trimethoxytoluene
Itcmdb Generated
ITX-INGREDIENT-DBBF1FDD6EFFITX-INGREDIENT-044E9D41FC7E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.81507
Jx
3.04915
Jy
3.25468
Bic
0.70376
Cic
0.88536
Phi
3.42161
Sic
0.76073
Log D
2.267
Sc 0
13
Sc 1
13
Sc 2
17
Type
Blood ingredients,Other ingredients
Alog P
2.267
Chi 0
9.84493
Chi 1
6.22307
Chi 2
4.96339
In Ch I
InChI=1S/C10H14O3/c1-7-5-8(11-2)6-9(12-3)10(7)13-4/h5-6H,1-4H3
Mol Wt
182.219
Pmi X
62.8972
Energy
39.98
Sc 3 C
4
Sc 3 P
22
Smiles
CC1=CC(=CC(=C1OC)OC)OC
Zagreb
60
Chi 3 C
0.74257
Chi 3 P
4.25073
Chi V 0
8.37944
Chi V 1
3.99181
Chi V 2
2.6798
Kappa 1
11.0769
Kappa 2
5.02422
Kappa 3
2.47933
Mol Log P
2.02082
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
50.488
Chi 3 Ch
0
Dipole X
0.45885
Dipole Y
-0.22522
Dipole Z
-0.00003
Iac Mean
1.37425
In Ch Ikey
HLFDEAPOXFIBPC-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
细辛
Admet Bbb
0.123
Chi V 3 C
0.32233
Chi V 3 P
1.8738
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
0.85957
Jurs Rncg
0.31164
Jurs Rncs
7.21259
Jurs Rpcg
0.25596
Jurs Rpcs
1.85465
Jurs Rpsa
0.14042
Jurs Sasa
354.039
Jurs Tasa
304.323
Jurs Tpsa
49.7158
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
56.4307
Shadow Xz
29.9369
Shadow Yz
24.5425
Shadow Nu
3.16214
Tcm Name2
XI XIN
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/8601.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.51113
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
15.441
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
3.701
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.219
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
6.804
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
89.8863
Jurs Dpsa 3
29.8478
Jurs Fnsa 1
0.37305
Jurs Fnsa 2
-0.418
Jurs Fnsa 3
-0.0563
Jurs Fpsa 1
0.62694
Jurs Fpsa 2
0.26421
Jurs Fpsa 3
0.028
Jurs Pnsa 1
132.076
Jurs Pnsa 2
-147.988
Jurs Pnsa 3
-19.9315
Jurs Ppsa 1
221.963
Jurs Ppsa 3
9.91631
Jurs Wnsa 1
46.7601
Jurs Wnsa 2
-52.3935
Jurs Wnsa 3
-7.05653
Jurs Wpsa 1
78.5834
Jurs Wpsa 3
3.51076
Num Pi Bonds
0
Tcm Name En
Siebold Wildginger
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
2.267
Admet Ext Ppb
-1.07146
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
1.8022
Shadow Xyfrac
0.58888
Shadow Xzfrac
0.81893
Shadow Yzfrac
0.80987
Strain Energy
22.85
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
10.7515
Shadow Ylength
8.91273
Shadow Zlength
3.40007
Admet Bbb Level
1
Isomeric Smiles
CC1=CC(=CC(=C1OC)OC)OC
Molecular Savol
326.756
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.18124
Admet Solubility
-2.832
Canonical Smiles
CC1=CC(=CC(=C1OC)OC)OC
Herb Alias Names
1,2,5-Trimethoxy-3-methylbenzene38790-14-6benzene, 1,2,5-trimethoxy-3-methyl-DTXSID40192059SCHEMBL684136DTXCID00114550CHEBI:1674141,2,5-TRIMETHOXY-3-METHYL-BENZENE
Minimized Energy
17.13
Molecular Weight
182.090
Molecular Volume
160.18
Molecular Weight
182.22 g/mol
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
-2.237
Admet Ext Hepatotoxic
-2.66491
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)
0.030
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.0266
Admet Ext Ppb Applicability#Mdpvalue
0.999988
Molecular Fractional Polar Surface Area
0.126
Admet Ext Hepatotoxic Applicability#Md
9.55105
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000286
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.21282
Quantitative Estimate Of Drug Likeness（Qed）
0.715