Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 4Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3589
- Core Entity Id
- 7175
- Source Entity Count
- 1
- Preferred Name
- 3,5-dimethoxytoluene
- Name En
- Pubchem Id
- 77844
- Smiles Canonical
- COc1cc(C)cc(OC)c1
- Molecular Formula
- C9H12O2
- Molecular Weight
- 152.1930
- Inchikey
- RIZBLVRXRWHLFA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3
- Isomeric Smiles
- CC1=CC(=CC(=C1)OC)OC
- Cas Id
- 4179-19-5
- Ob Score
- 20.8710
- Mol Logp
- 2.0122
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6450
- Polar Surface Area
- 18.4600
- Molecular Volume
- 133.4200
- Alogp
- 2.2830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5-Dimethoxytoluene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,5-dimethoxytoluene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-dimethoxytoluene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5-dimethoxytoluene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
乳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RU XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3-Dimethoxy-5-methylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Dimethoxy-5-methylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dimethoxy-5-methylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-dimethoxy-6-methylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-Dimethoxytoluene, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dimethoxy toluene
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dimethoxy toluene
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-dimethoxy toluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4179-19-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4179-19-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4179-19-5
Role
alias
Source
TCMBank
Preferred
No
Name
423742_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
5-Methylresorcinol dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methylresorcinol dimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
5-Methylresorcinol dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L2TXQ
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q56CS
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1AK5I
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-21137
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-61170
Role
alias
Source
TCMBank
Preferred
No
Name
AK117322
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006222974
Role
alias
Source
TCMBank
Preferred
No
Name
AN-18857
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-29678
Role
alias
Source
TCMBank
Preferred
No
Name
AX8082768
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,3-dimethoxy-5-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, 1,3-dimethoxy-5-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene,1,3-dimethoxy-5-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene,3-dimethoxy-5-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
C-03074
Role
alias
Source
TCMBank
Preferred
No
Name
CC-13608
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4I5252
Role
alias
Source
TCMBank
Preferred
No
Name
D2526
Role
alias
Source
TCMBank
Preferred
No
Name
DB-050807
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID8063339
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 224-048-9
Role
alias
Source
TCMBank
Preferred
No
Name
FCH931566
Role
alias
Source
TCMBank
Preferred
No
Name
FS-1194
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0614651
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
J-640285
Role
alias
Source
TCMBank
Preferred
No
Name
J-800284
Role
alias
Source
TCMBank
Preferred
No
Name
KB-28773
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000WLL
Role
alias
Source
TCMBank
Preferred
No
Name
LS11630
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-4384993731
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00015435
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00015435
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00015435
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-154-715
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 72352
Role
alias
Source
TCMBank
Preferred
No
Name
Orcinol dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Orcinol dimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Orcinol dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
PubChem17775
Role
alias
Source
TCMBank
Preferred
No
Name
RIZBLVRXRWHLFA-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
S01-0464
Role
alias
Source
TCMBank
Preferred
No
Name
SBB059392
Role
alias
Source
TCMBank
Preferred
No
Name
SC-16635
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL12501
Role
alias
Source
TCMBank
Preferred
No
Name
ST24036805
Role
alias
Source
TCMBank
Preferred
No
Name
ST50308659
Role
alias
Source
TCMBank
Preferred
No
Name
ST5308659
Role
alias
Source
TCMBank
Preferred
No
Name
TC-118423
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0076367
Role
alias
Source
TCMBank
Preferred
No
Name
Toluene, 3,5-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Toluene, 3,5-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Toluene, 3,5-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
U465
Role
alias
Source
TCMBank
Preferred
No
Name
VZ25825
Role
alias
Source
TCMBank
Preferred
No
Name
W-106295
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00396076
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC12341538
Role
alias
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
1-6 dimethoxytoluenel
Role
preferred
Source
ETCM_v2
Preferred
Yes
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.
乳香RU XIANG1,3-Dimethoxy-5-methylbenzene2,4-dimethoxy-6-methylbenzene3,5-Dimethoxytoluene, 98%3,5-dimethoxy toluene4179-19-5423742_ALDRICH5-Methylresorcinol dimethyl etherAC1L2TXQAC1Q56CSACMC-1AK5IAI3-21137AJ-61170AK117322AKOS006222974AN-18857ANW-29678AX8082768Benzene, 1,3-dimethoxy-5-methyl-Benzene,1,3-dimethoxy-5-methyl-Benzene,3-dimethoxy-5-methyl-C-03074CC-13608CTK4I5252D2526DB-050807DTXSID8063339EINECS 224-048-9FCH931566FS-1194FT-0614651InChI=1/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3HJ-640285J-800284KB-28773KS-00000WLLLS11630MCULE-4384993731MFCD00015435MolPort-000-154-715NSC 72352Orcinol dimethyl etherPubChem17775RIZBLVRXRWHLFA-UHFFFAOYSA-NS01-0464SBB059392SC-16635SCHEMBL12501ST24036805ST50308659ST5308659TC-118423TRA0076367Toluene, 3,5-dimethoxy-U465VZ25825W-106295ZINC00396076ZINC123415388.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal1-6 dimethoxytoluenel细辛XI XINSiebold Wildginger
Cross References
Trusted external identifiers retained for this final record.
Cas
4179-19-5
Herb
HBIN007658
Npass
NPC186903
Tcmid
406546293
Tcmsp
MOL004364
Sym Map
SMIT00378
Tcm Id
8251
Pub Chem
77844
Tcmbank
TCMBANKIN046993TCMBANKIN030770TCMBANKIN052025
Etcm Ingredient
1-6 dimethoxytoluenel
Itcmdb Generated
ITX-INGREDIENT-432FAA6E7DBBITX-INGREDIENT-BE35772446A5ITX-INGREDIENT-4107B4008642
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.48171
Jx
2.90312
Jy
3.05454
Bic
0.65182
Cic
0.97771
Phi
2.62703
Sic
0.71737
Log D
2.283
Sc 0
11
Sc 1
11
Sc 2
14
Type
Blood ingredients,Other ingredients
Alog P
2.283
Chi 0
8.26758
Chi 1
5.25755
Chi 2
4.36082
In Ch I
InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3
Mol Wt
152.193
Pmi X
49.5174
Cas Id
4179-19-5
Energy
13.53
Sc 3 C
3
Sc 3 P
16
Smiles
c1(C([H])([H])[H])c([H])c(OC([H])([H])[H])c([H])c(OC([H])([H])[H])c1[H]
Zagreb
50
37 Flag
37
Chi 3 C
0.69692
Chi 3 P
3.29277
Chi V 0
7.04854
Chi V 1
3.45679
Chi V 2
2.39001
C Count
9
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.5
Mol Log P
2.01222
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
44.025
Chi 3 Ch
0
Dipole X
-0.25928
Dipole Y
0.43309
Dipole Z
2e-05
Iac Mean
1.32578
In Ch Ikey
RIZBLVRXRWHLFA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
20.87120.871324
Suppress
0
Tcm Name
乳香
Admet Bbb
0.269
Chi V 3 C
0.30274
Chi V 3 P
1.49578
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
0
Iac Total
30.493
Jurs Rasa
0.85444
Jurs Rncg
0.4144
Jurs Rncs
9.2355
Jurs Rpcg
0.32353
Jurs Rpcs
2.2661
Jurs Rpsa
0.14555
Jurs Sasa
318.004
Jurs Tasa
271.717
Jurs Tpsa
46.2871
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
47.3213
Shadow Xz
26.4185
Shadow Yz
22.1826
Shadow Nu
2.83886
Tcm Name2
汉城细辛或货细辛
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/乳香/Structures/3,5-dimethoxytoluene.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
0.50477
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
10.114
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.23861
Kappa 2 Am
3.50755
Kappa 3 Am
2.03278
Num Hdonors
0
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
5.775
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.81
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
5.299
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-33.9693
Jurs Dpsa 3
26.6806
Jurs Fnsa 1
0.55341
Jurs Fnsa 2
-0.46634
Jurs Fnsa 3
-0.06352
Jurs Fpsa 1
0.44658
Jurs Fpsa 2
0.10688
Jurs Fpsa 3
0.02038
Jurs Pnsa 1
175.987
Jurs Pnsa 2
-148.295
Jurs Pnsa 3
-20.1977
Jurs Ppsa 1
142.017
Jurs Ppsa 3
6.4829
Jurs Wnsa 1
55.9645
Jurs Wnsa 2
-47.1584
Jurs Wnsa 3
-6.42296
Jurs Wpsa 1
45.1621
Jurs Wpsa 3
2.06159
Num Pi Bonds
0
Tcm Name En
RU XIANG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
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
2.283
Admet Ext Ppb
-0.263201
Drug Likeness
0.645
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
3
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
12
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.63758
Shadow Xyfrac
0.60278
Shadow Xzfrac
0.80498
Shadow Yzfrac
0.80216
Strain Energy
14.84
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
152.084
Molecular Sasa
339.518
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.65231
Shadow Ylength
8.13318
Shadow Zlength
3.40005
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=CC(=CC(=C1)OC)OC
Molecular Savol
295.938
Molecule Weight
152.21
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.41294
Admet Solubility
-2.758
Canonical Smiles
CC1=CC(=CC(=C1)OC)OC
Herb Alias Names
4179-19-51,3-Dimethoxy-5-methylbenzeneOrcinol dimethyl etherBenzene, 1,3-dimethoxy-5-methyl-5-Methylresorcinol dimethyl etherToluene, 3,5-dimethoxy-3,5-dimethoxy tolueneMFCD000154351,3-dimethoxy-5-methyl-benzene
Minimized Energy
-1.31
Molecular Weight
152.080
Molecular Volume
133.42
Molecular Weight
152.19
Molecule Formula
C9H12O2
Num Macro Chains
0
Molecular Formula
C9H12O2
Molecular Formula
C9H12O2
Molecular Formula
C9H12O2
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
28.7127
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.137
Admet Ext Hepatotoxic
-3.04549
Admet Unknown Alog P98
0
Molecular Surface Area
184.06
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
0.084
Admet Ext Ppb Applicability#Md
8.01653
Fda Maximum Daily Dose (Fdamdd)
0.077
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.5452
Admet Ext Ppb Applicability#Mdpvalue
0.999986
Molecular Fractional Polar Surface Area
0.1
Admet Ext Hepatotoxic Applicability#Md
9.5149
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000878
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.22596
Quantitative Estimate Of Drug Likeness（Qed）
0.645