Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 13Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28826
- Core Entity Id
- 35227
- Source Entity Count
- 1
- Preferred Name
- O-xylene
- Name En
- Pubchem Id
- 137549
- Smiles Canonical
- CC1=CC(=CC=C1)C
- Molecular Formula
- C8H10
- Molecular Weight
- 106.1680
- Inchikey
- CTQNGGLPUBDAKN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
- Isomeric Smiles
- CC1=CC(=CC=C1)C
- Cas Id
- Ob Score
- 45.5470
- Mol Logp
- 2.3034
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4760
- Polar Surface Area
- 0.0000
- Molecular Volume
- 100.4900
- Alogp
- 2.8020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2-Dimethylbenzene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,2-Dimethylbenzene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2-Dimethylbenzene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2-dimethyl-benzene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-dimethylbenzene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2-dimethylbenzene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2-xylene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2-xylene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
M-Xylene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
M-xylene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
M-xylene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
O-Xylene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
O-xylene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
O-xylene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
m-xylene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山楂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
陈皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN ZHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Hawthorn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2-Dimethylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Dimethylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Xylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Xylene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-dimethyl-benzene
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Dimethylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dimethylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Xylene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Xylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
108-38-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
108-38-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylbenzyl radical
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Methylbenzyl radical
Role
alias
Source
TCMBank
Preferred
No
Name
2-Xylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Xylene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methylbenzyl
Role
alias
Source
TCMBank
Preferred
No
Name
2-methylbenzyl
Role
alias
Source
SymMap_v2
Preferred
No
Name
22771-EP2274983A1
Role
alias
Source
TCMBank
Preferred
No
Name
22771-EP2274983A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
22771-EP2275412A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
22771-EP2275412A1
Role
alias
Source
TCMBank
Preferred
No
Name
22771-EP2287147A2
Role
alias
Source
SymMap_v2
Preferred
No
Name
22771-EP2287147A2
Role
alias
Source
TCMBank
Preferred
No
Name
22771-EP2287164A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
22771-EP2287164A1
Role
alias
Source
TCMBank
Preferred
No
Name
22771-EP2292606A1
Role
alias
Source
TCMBank
Preferred
No
Name
22771-EP2292606A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
22771-EP2295429A1
Role
alias
Source
TCMBank
Preferred
No
Name
22771-EP2295429A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
22771-EP2305682A1
Role
alias
Source
TCMBank
Preferred
No
Name
22771-EP2305682A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
22771-EP2308879A1
Role
alias
Source
TCMBank
Preferred
No
Name
22771-EP2308879A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
22771-EP2315502A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
22771-EP2315502A1
Role
alias
Source
TCMBank
Preferred
No
Name
2348-48-3
Role
alias
Source
TCMBank
Preferred
No
Name
2348-48-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
25974-EP2314558A1
Role
alias
Source
TCMBank
Preferred
No
Name
25974-EP2314558A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
25974-EP2371810A1
Role
alias
Source
TCMBank
Preferred
No
Name
25974-EP2371810A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
25974-EP2372804A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
25974-EP2372804A1
Role
alias
Source
TCMBank
Preferred
No
Name
25974-EP2378585A1
Role
alias
Source
TCMBank
Preferred
No
Name
25974-EP2378585A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
27621-EP2272832A1
Role
alias
Source
TCMBank
Preferred
No
Name
27621-EP2272832A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
27621-EP2275411A2
Role
alias
Source
SymMap_v2
Preferred
No
Name
27621-EP2275411A2
Role
alias
Source
TCMBank
Preferred
No
Name
27621-EP2292592A1
Role
alias
Source
TCMBank
Preferred
No
Name
27621-EP2292592A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
27621-EP2295434A2
Role
alias
Source
SymMap_v2
Preferred
No
Name
27621-EP2295434A2
Role
alias
Source
TCMBank
Preferred
No
Name
27621-EP2298743A1
Role
alias
Source
TCMBank
Preferred
No
Name
27621-EP2298743A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
27621-EP2298767A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
27621-EP2298767A1
Role
alias
Source
TCMBank
Preferred
No
Name
27621-EP2298769A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
27621-EP2298769A1
Role
alias
Source
TCMBank
Preferred
No
Name
27621-EP2311830A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
27621-EP2311830A1
Role
alias
Source
TCMBank
Preferred
No
Name
27621-EP2314587A1
Role
alias
Source
TCMBank
Preferred
No
Name
27621-EP2314587A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Xylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Xylene
Role
alias
Source
HERB_v2
Preferred
No
Name
30823-EP2308858A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
30823-EP2308858A1
Role
alias
Source
TCMBank
Preferred
No
Name
30823-EP2311816A1
Role
alias
Source
TCMBank
Preferred
No
Name
30823-EP2311816A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
30823-EP2311817A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
30823-EP2311817A1
Role
alias
Source
TCMBank
Preferred
No
Name
95-47-6
Role
alias
Source
HERB_v2
Preferred
No
Name
95-47-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L3AU6
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L3AU6
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,3-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, 1,3-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10178042
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10178042
Role
alias
Source
SymMap_v2
Preferred
No
Name
O-XYLENE
Role
alias
Source
HERB_v2
Preferred
No
Name
O-XYLENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ortho-Xylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ortho-Xylene
Role
alias
Source
HERB_v2
Preferred
No
Name
Xylene
Role
alias
Source
HERB_v2
Preferred
No
Name
Xylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-Dimethylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-Dimethylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Methyltoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Methyltoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-Xylol
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Xylol
Role
alias
Source
itcmdb_public
Preferred
No
Name
meta-Xylene
Role
alias
Source
HERB_v2
Preferred
No
Name
meta-Xylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
methylbenzyl
Role
alias
Source
TCMBank
Preferred
No
Name
methylbenzyl
Role
alias
Source
SymMap_v2
Preferred
No
Name
o-Dimethylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Dimethylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Methyltoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Methyltoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Xylol
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Xylol
Role
alias
Source
HERB_v2
Preferred
No
Name
o-methylbenzyl
Role
alias
Source
TCMBank
Preferred
No
Name
o-methylbenzyl
Role
alias
Source
SymMap_v2
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-Dimethylbenzene1,2-dimethyl-benzene1,2-xyleneM-Xylene山楂陈皮SHAN ZHAChinese HawthornPericarpium Citri Reticulatae1,3-Dimethylbenzene1,3-Xylene108-38-32-Methylbenzyl radical2-Xylene2-methylbenzyl22771-EP2274983A122771-EP2275412A122771-EP2287147A222771-EP2287164A122771-EP2292606A122771-EP2295429A122771-EP2305682A122771-EP2308879A122771-EP2315502A12348-48-325974-EP2314558A125974-EP2371810A125974-EP2372804A125974-EP2378585A127621-EP2272832A127621-EP2275411A227621-EP2292592A127621-EP2295434A227621-EP2298743A127621-EP2298767A127621-EP2298769A127621-EP2311830A127621-EP2314587A13-Xylene30823-EP2308858A130823-EP2311816A130823-EP2311817A195-47-6AC1L3AU6Benzene, 1,3-dimethyl-DTXSID10178042Ortho-XyleneXylenem-Dimethylbenzenem-Methyltoluenem-Xylolmeta-Xylenemethylbenzylo-Dimethylbenzeneo-Methyltolueneo-Xylolo-methylbenzyl5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
108-38-395-47-6
Hit
C0228C0277
Herb
HBIN000821HBIN000986HBIN001200HBIN001210HBIN001310HBIN036050HBIN038485
Npass
NPC142621NPC147062NPC167137NPC238023
Tcmid
232122323324148376814036940392403934167141892426124261342613418926317
Tcmsp
MOL001097MOL001098
Sym Map
SMIT00440SMIT00441SMIT02025SMIT15156
Tcm Id
82
Pub Chem
13754972377929
Tcmbank
TCMBANKIN030563TCMBANKIN035272TCMBANKIN055773TCMBANKIN059860
Etcm Ingredient
1,2-Dimethylbenzene
Itcmdb Generated
ITX-INGREDIENT-9436F006C60FITX-INGREDIENT-9CDAC8C47A61ITX-INGREDIENT-C466AE2A921D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2
Jx
3.13486
Jy
3.13486
Bic
0.57812
Cic
1
Phi
1.33543
Sic
0.66666
Log D
2.802
Sc 0
8
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
2.802
Chi 0
5.98312
Chi 1
3.80453
Chi 2
3.23902
In Ch I
InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
Mol Wt
106.168
Pmi X
20.597120.5976
Energy
13.113.12
Sc 3 C
2
Sc 3 P
11
Smiles
CC1=CC(=CC=C1)CCC1=CC=CC=C1[CH2]c1(C([H])([H])[H])c([H])c([H])c([H])c([H])c1C([H])([H])[H]c1([H])c([H])c([H])c(C([H])([H])[H])c(C([H])([H])[H])c1[H]
Zagreb
36
37 Flag
37
Chi 3 C
0.4714
Chi 3 P
2.54033
Chi V 0
5.3094
Chi V 1
2.82735
Chi V 2
2.08425
C Count
8
Kappa 1
6.125
Kappa 2
2.51999
Kappa 3
1.4876
Mol Log P
2.30344
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
36.14
Chi 3 Ch
0
Dipole X
-0.000010
Dipole Y
-0.000010
Dipole Z
0
Iac Mean
0.99107
In Ch Ikey
CTQNGGLPUBDAKN-UHFFFAOYSA-NIVSZLXZYQVIEFR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
45.54745.5470233947.42747.4274745947.427475
Suppress
0
Tcm Name
山楂陈皮
Admet Bbb
0.712
Chi V 3 C
0.28867
Chi V 3 P
1.42556
Es Sum D O
0
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
0
Hbd Count
0
Iac Total
17.8394
Jurs Rasa
1
Jurs Rncg
0.14846
Jurs Rncs
5.23516
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
256.501257.467
Jurs Tasa
256.501257.467
Jurs Tpsa
0
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
35.190735.1913
Shadow Xz
19.131119.1314
Shadow Yz
16.877416.8775
Shadow Nu
2.094422.09444
Tcm Name2
SHAN ZHA
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/2505.mol2/TCM_database/5.理气药(22-22)/陈皮/structure/1,2-dimethyl-benzene.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.3585
Kappa 2 Am
1.99374
Kappa 3 Am
1.1009
Num Hdonors
0
Num Chains
2
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
8.356
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.736
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
4.24
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-256.501-257.467
Jurs Dpsa 3
12.95413.0293
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.41716
Jurs Fnsa 3
-0.05051-0.05061
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
256.501257.467
Jurs Pnsa 2
-107-107.403
Jurs Pnsa 3
-12.954-13.0293
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
65.792766.2892
Jurs Wnsa 2
-27.4456-27.6527
Jurs Wnsa 3
-3.32271-3.35462
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Chinese HawthornPericarpium Citri Reticulatae
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
0
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
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
0
Num H Donors
0
Admet Alog P98
2.802
Admet Ext Ppb
-0.212206
Drug Likeness
0.476
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
0
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
8
Rad Of Gyration
1.23341.23343
Shadow Xyfrac
0.7743
Shadow Xzfrac
0.79012
Shadow Yzfrac
0.77777
Strain Energy
13.7913.81
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
106.078
Molecular Sasa
286.642
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.121237.1213
Shadow Ylength
6.382046.38208
Shadow Zlength
3.40009
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CC(=CC=C1)CCC1=CC=CC=C1C
Molecular Savol
250.214
Molecule Weight
106.18
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.141585
Admet Solubility
-3.133
Canonical Smiles
CC1=CC(=CC=C1)CCC1=CC=CC=C1C
Herb Alias Names
O-XYLENE1,2-Xylene95-47-6Ortho-XyleneXyleneo-Xylolo-Methyltoluene2-Xyleneo-Dimethylbenzene
Minimized Energy
-0.69
Molecular Weight
106.080
Molecular Volume
100.4999.12
Molecular Weight
105.16 g/mol106.165106.17 g/mol
Molecule Formula
C8H10
Num Macro Chains
0
Molecular Formula
C8H10
Molecular Formula
C8H10C8H9
Molecular Formula
C8H10
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.339
Admet Ext Hepatotoxic
-4.20476
Admet Unknown Alog P98
0
Molecular Surface Area
134.66
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
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
7.56619
Fda Maximum Daily Dose (Fdamdd)
0.065
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.0483
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.57998
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.108948
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.962976
Quantitative Estimate Of Drug Likeness（Qed）
0.476