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: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3306
- Core Entity Id
- 6861
- Source Entity Count
- 1
- Preferred Name
- 3,4-dimethylbenzoic acid
- Name En
- Pubchem Id
- 12073
- Smiles Canonical
- CC1=C(C=C(C=C1)C(=O)O)C
- Molecular Formula
- C9H10O2
- Molecular Weight
- 150.1770
- Inchikey
- OPVAJFQBSDUNQA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
- Isomeric Smiles
- CC1=C(C=C(C=C1)C(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.0016
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6640
- Polar Surface Area
- 37.2900
- Molecular Volume
- 124.1600
- Alogp
- 2.4320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4-Dimethylbenzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4-Dimethylbenzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-dimethylbenzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-dimethylbenzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-dimethylbenzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Carboxy-3,4-dimethylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Carboxy-3,4-dimethylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
1-Carboxy-3,4-dimethylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-DiMethyl-Benzoic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-DiMethyl-Benzoic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dimethylbenzoic acid, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dimethylbenzoicacid
Role
alias
Source
TCMBank
Preferred
No
Name
4-09-00-01803 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
619-04-5
Role
alias
Source
HERB_v2
Preferred
No
Name
619-04-5
Role
alias
Source
TCMBank
Preferred
No
Name
619-04-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AB0010805
Role
alias
Source
TCMBank
Preferred
No
Name
AB01331517-02
Role
alias
Source
TCMBank
Preferred
No
Name
AC-8956
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1YS9
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q2DSY
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1B5P1
Role
alias
Source
TCMBank
Preferred
No
Name
AE-562/40207816
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-11062
Role
alias
Source
TCMBank
Preferred
No
Name
AK-81463
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS A1230-3213
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS BBS-00007820
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000120463
Role
alias
Source
TCMBank
Preferred
No
Name
AN-7519
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-33983
Role
alias
Source
TCMBank
Preferred
No
Name
AS00741
Role
alias
Source
TCMBank
Preferred
No
Name
ASYM-O-XYLYLIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
BC215410
Role
alias
Source
TCMBank
Preferred
No
Name
BENZOIC ACID, 3,4-DIMETHYL
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0907267
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0907267
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0907267
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 3,4-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3,4-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 3,4-dimethyl- (7CI,8CI,9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:64818
Role
alias
Source
TCMBank
Preferred
No
Name
CS-W018150
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5B4015
Role
alias
Source
TCMBank
Preferred
No
Name
DS-1853
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID5060693
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 210-576-7
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 210-576-7
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 210-576-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
F3098-0374
Role
alias
Source
TCMBank
Preferred
No
Name
FS-2351
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0614372
Role
alias
Source
TCMBank
Preferred
No
Name
I01-0294
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
Role
alias
Source
TCMBank
Preferred
No
Name
KB-70129
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000013HL
Role
alias
Source
TCMBank
Preferred
No
Name
LABOTEST-BB LT01148418
Role
alias
Source
TCMBank
Preferred
No
Name
LABOTEST-BB LT03333428
Role
alias
Source
TCMBank
Preferred
No
Name
LS-37160
Role
alias
Source
TCMBank
Preferred
No
Name
M-4381
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-1098895004
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00002524
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002524
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00002524
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-001-763-300
Role
alias
Source
TCMBank
Preferred
No
Name
OPVAJFQBSDUNQA-UHFFFAOYSA-
Role
alias
Source
TCMBank
Preferred
No
Name
OPVAJFQBSDUNQA-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
OTAVA-BB 1312864
Role
alias
Source
TCMBank
Preferred
No
Name
PARAGOS 440018
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem14893
Role
alias
Source
TCMBank
Preferred
No
Name
RARECHEM AL BO 0330
Role
alias
Source
TCMBank
Preferred
No
Name
RP21367
Role
alias
Source
TCMBank
Preferred
No
Name
SBB043550
Role
alias
Source
TCMBank
Preferred
No
Name
SC-80995
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL310259
Role
alias
Source
TCMBank
Preferred
No
Name
ST2417252
Role
alias
Source
TCMBank
Preferred
No
Name
ST50194674
Role
alias
Source
TCMBank
Preferred
No
Name
STL169575
Role
alias
Source
TCMBank
Preferred
No
Name
TC-122728
Role
alias
Source
TCMBank
Preferred
No
Name
TIMTEC-BB SBB043550
Role
alias
Source
TCMBank
Preferred
No
Name
TL8003975
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0030526
Role
alias
Source
TCMBank
Preferred
No
Name
W-105082
Role
alias
Source
TCMBank
Preferred
No
Name
Z235363085
Role
alias
Source
TCMBank
Preferred
No
Name
Z2TCZ088AV
Role
alias
Source
HERB_v2
Preferred
No
Name
Z2TCZ088AV
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC98166
Role
alias
Source
TCMBank
Preferred
No
Name
o-Xylene-4-carboxylic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Xylene-4-carboxylic Acid
Role
alias
Source
TCMBank
Preferred
No
Name
o-Xylene-4-carboxylic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
木天蓼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU TIAN LIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Silvervine Actinidia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Carboxy-3,4-dimethylbenzene3,4-DiMethyl-Benzoic Acid3,4-Dimethylbenzoic acid, 98%3,4-Dimethylbenzoicacid4-09-00-01803 (Beilstein Handbook Reference)619-04-5AB0010805AB01331517-02AC-8956AC1L1YS9AC1Q2DSYACMC-1B5P1AE-562/40207816AJ-11062AK-81463AKOS A1230-3213AKOS BBS-00007820AKOS000120463AN-7519ANW-33983AS00741ASYM-O-XYLYLIC ACIDBC215410BENZOIC ACID, 3,4-DIMETHYLBRN 0907267Benzoic acid, 3,4-dimethyl-Benzoic acid, 3,4-dimethyl- (7CI,8CI,9CI)CHEBI:64818CS-W018150CTK5B4015DS-1853DTXSID5060693EINECS 210-576-7F3098-0374FS-2351FT-0614372I01-0294InChI=1/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)KB-70129KS-000013HLLABOTEST-BB LT01148418LABOTEST-BB LT03333428LS-37160M-4381MCULE-1098895004MFCD00002524MolPort-001-763-300OPVAJFQBSDUNQA-UHFFFAOYSA-OPVAJFQBSDUNQA-UHFFFAOYSA-NOTAVA-BB 1312864PARAGOS 440018PubChem14893RARECHEM AL BO 0330RP21367SBB043550SC-80995SCHEMBL310259ST2417252ST50194674STL169575TC-122728TIMTEC-BB SBB043550TL8003975TRA0030526W-105082Z235363085Z2TCZ088AVZINC98166o-Xylene-4-carboxylic Acid木天蓼MU TIAN LIAOSilvervine Actinidia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007447
Npass
NPC124799
Tcmid
258426319
Sym Map
SMIT18983
Pub Chem
12073
Tcmbank
TCMBANKIN007223TCMBANKIN055774
Etcm Ingredient
3,4-Dimethylbenzoic acid
Itcmdb Generated
ITX-INGREDIENT-EF864A01882CITX-INGREDIENT-D910FA0FAA6A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.66353
Jx
3.09539
Jy
3.16986
Bic
0.68175
Cic
0.79589
Phi
2.05513
Sic
0.76993
Log D
0.97
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
2.432
Chi 0
8.43072
Chi 1
5.10906
Chi 2
4.77171
In Ch I
InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
Mol Wt
150.177
Pmi X
28.8647
Energy
14.03
Sc 3 C
4
Sc 3 P
17
Smiles
CC1=C(C=C(C=C1)C(=O)O)C
Zagreb
52
Chi 3 C
0.9714
Chi 3 P
3.58154
Chi V 0
6.58751
Chi V 1
3.41576
Chi V 2
2.60419
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.21453
Mol Log P
2.00164
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
42.898
Chi 3 Ch
0
Dipole X
-0.72171
Dipole Y
-1.38677
Dipole Z
-0.00003
Iac Mean
1.35666
In Ch Ikey
OPVAJFQBSDUNQA-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
木天蓼
Admet Bbb
-0.006
Chi V 3 C
0.41765
Chi V 3 P
1.75385
Es Sum D O
10.464
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
1
Hbd Count
0
Iac Total
28.4901
Jurs Rasa
0.66726
Jurs Rncg
0.35802
Jurs Rncs
17.3391
Jurs Rpcg
0.86043
Jurs Rpcs
8.52049
Jurs Rpsa
0.33273
Jurs Sasa
310.563
Jurs Tasa
207.229
Jurs Tpsa
103.334
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
46.1989
Shadow Xz
26.8458
Shadow Yz
18.6774
Shadow Nu
2.87666
Tcm Name2
MU TIAN LIAO
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/2507.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.56332
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
8.6
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.95152
Kappa 2 Am
2.84304
Kappa 3 Am
1.65297
Num Hdonors
1
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
1
Es Count T N
0
Es Sum Aa Ch
5.112
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.493
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.868
Es Sum S Ch3
3.863
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-280.131
Jurs Dpsa 3
39.7261
Jurs Fnsa 1
0.951
Jurs Fnsa 2
-0.8709
Jurs Fnsa 3
-0.11787
Jurs Fpsa 1
0.04899
Jurs Fpsa 2
0.01651
Jurs Fpsa 3
0.01005
Jurs Pnsa 1
295.347
Jurs Pnsa 2
-270.469
Jurs Pnsa 3
-36.604
Jurs Ppsa 1
15.2162
Jurs Ppsa 3
3.12208
Jurs Wnsa 1
91.7241
Jurs Wnsa 2
-83.9979
Jurs Wnsa 3
-11.3679
Jurs Wpsa 1
4.72558
Jurs Wpsa 3
0.9696
Num Pi Bonds
0
Tcm Name En
Silvervine Actinidia
Admet Psa 2 D
38.116
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
0
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
1
Admet Alog P98
2.432
Admet Ext Ppb
1.38027
Drug Likeness
0.664
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
1
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
1
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.72672
Shadow Xyfrac
0.67696
Shadow Xzfrac
0.80725
Shadow Yzfrac
0.7873
Strain Energy
15.26
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
150.068
Molecular Sasa
321.651
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.78087
Shadow Ylength
6.97728
Shadow Zlength
3.40007
Admet Bbb Level
2
Isomeric Smiles
CC1=C(C=C(C=C1)C(=O)O)C
Molecular Savol
283.345
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.20427
Admet Solubility
-2.488
Canonical Smiles
CC1=C(C=C(C=C1)C(=O)O)C
Herb Alias Names
619-04-5Benzoic acid, 3,4-dimethyl-3,4-DiMethyl-Benzoic Acid1-Carboxy-3,4-dimethylbenzeneo-Xylene-4-carboxylic AcidMFCD00002524BRN 0907267EINECS 210-576-7Z2TCZ088AV
Minimized Energy
-1.23
Molecular Weight
150.070
Molecular Volume
124.16
Molecular Weight
150.17 g/mol
Num Macro Chains
0
Molecular Formula
C9H10O2
Molecular Formula
C9H10O2
Molecular Formula
C9H10O2
Num Rotatable Bonds
1
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
1
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.402
Admet Ext Hepatotoxic
-3.06285
Admet Unknown Alog P98
0
Molecular Surface Area
170.62
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.245
Admet Ext Ppb Applicability#Md
8.78352
Fda Maximum Daily Dose (Fdamdd)
0.023
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.5777
Admet Ext Ppb Applicability#Mdpvalue
0.998804
Molecular Fractional Polar Surface Area
0.218
Admet Ext Hepatotoxic Applicability#Md
8.8866
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.007162
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.514656
Quantitative Estimate Of Drug Likeness（Qed）
0.664