Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 6Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28827
- Core Entity Id
- 35228
- Source Entity Count
- 1
- Preferred Name
- O-xylenol
- Name En
- Pubchem Id
- 10687
- Smiles Canonical
- CC1=C(C(=CC=C1)O)C
- Molecular Formula
- C8H10O
- Molecular Weight
- 122.1670
- Inchikey
- QWBBPBRQALCEIZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3
- Isomeric Smiles
- CC1=C(C(=CC=C1)O)C
- Cas Id
- 526-75-0
- Ob Score
- 53.1288
- Mol Logp
- 2.0090
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5580
- Polar Surface Area
- 20.2300
- Molecular Volume
- 108.3800
- Alogp
- 2.5600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
O-Xylenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
O-xylenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
O-xylenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Hydroxy-2,3-dimethylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxy-2,3-dimethylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1300-71-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
1300-71-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-DIMETHYLPHENOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-DIMETHYLPHENOL
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Xylenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Xylenol
Role
alias
Source
HERB_v2
Preferred
No
Name
526-75-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
526-75-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 2,3-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 2,3-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vic-o-Xylenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vic-o-Xylenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-dimethyl-phenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白朮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Atractylodes macrocephala Koidz.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
2,3-Dicresol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese AngeIica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Hydroxy-2,3-dimethylbenzene1300-71-62,3-DIMETHYLPHENOL2,3-Xylenol526-75-0DimethylphenolPhenol, 2,3-dimethyl-Phenol, dimethyl-Vic-o-Xylenol2,3-dimethyl-phenol白朮Atractylodes macrocephala Koidz.13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal2,3-Dicresol当归DANG GUIChinese AngeIica
Cross References
Trusted external identifiers retained for this final record.
Cas
526-75-0
Herb
HBIN038486HBIN004071
Npass
NPC245187
Tcmid
404555441
Tcmsp
MOL008260
Sym Map
SMIT09572SMIT15045
Tcm Id
8929
Pub Chem
10687
Tcmbank
TCMBANKIN017226TCMBANKIN059686TCMBANKIN055703
Itcmdb Generated
ITX-INGREDIENT-B93DFDB211F2ITX-INGREDIENT-FEA7108DCFDC
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.19715
Jx
3.20879
Jy
3.26056
Bic
0.61288
Cic
0.97276
Phi
1.53628
Sic
0.69312
Log D
2.56
Sc 0
9
Sc 1
9
Sc 2
12
Type
Other ingredients
Alog P
2.56
Chi 0
6.85337
Chi 1
4.21521
Chi 2
3.74458
In Ch I
InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3
Mol Wt
122.167
Pmi X
30.3214
Cas Id
526-75-0
Energy
12.98
Sc 3 C
3
Sc 3 P
14
Smiles
c1(O[H])c([H])c([H])c([H])c(C([H])([H])[H])c1C([H])([H])[H]
Zagreb
42
37 Flag
37
Chi 3 C
0.66385
Chi 3 P
3.11406
Chi V 0
5.67926
Chi V 1
2.96762
Chi V 2
2.21903
C Count
8
Kappa 1
7.11111
Kappa 2
2.72222
Kappa 3
1.46938
Mol Log P
2.00904
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
37.834
Chi 3 Ch
0
Dipole X
0.0289
Dipole Y
-0.16905
Dipole Z
-7e-05
Iac Mean
1.23638
In Ch Ikey
QWBBPBRQALCEIZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
53.1287991753.129
Suppress
0
Tcm Name
白朮
Admet Bbb
0.308
Chi V 3 C
0.33388
Chi V 3 P
1.57603
Es Sum D O
0
Es Sum T N
0
E Adj Equ
71.014
E Adj Mag
110.039
Hba Count
0
Hbd Count
1
Iac Total
23.4913
Jurs Rasa
0.8312
Jurs Rncg
0.55421
Jurs Rncs
25.4154
Jurs Rpcg
1
Jurs Rpcs
7.48731
Jurs Rpsa
0.16879
Jurs Sasa
271.686
Jurs Tasa
225.827
Jurs Tpsa
45.8586
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
38.907
Shadow Xz
21.8439
Shadow Yz
20.8797
Shadow Nu
2.39602
Tcm Name2
DANG GUI
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/白朮/structure/2,3-dimethyl-phenol.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.17149
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
9.1
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.30224
Kappa 2 Am
2.1939
Kappa 3 Am
1.10905
Num Hdonors
1
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
5.522
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.488
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
3.888
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-256.711
Jurs Dpsa 3
26.5604
Jurs Fnsa 1
0.97244
Jurs Fnsa 2
-0.63273
Jurs Fnsa 3
-0.09571
Jurs Fpsa 1
0.02755
Jurs Fpsa 2
0.00205
Jurs Fpsa 3
0.00205
Jurs Pnsa 1
264.198
Jurs Pnsa 2
-171.902
Jurs Pnsa 3
-26.0028
Jurs Ppsa 1
7.48731
Jurs Ppsa 3
0.55761
Jurs Wnsa 1
71.7788
Jurs Wnsa 2
-46.7034
Jurs Wnsa 3
-7.06459
Jurs Wpsa 1
2.03419
Jurs Wpsa 3
0.15149
Num Pi Bonds
0
Tcm Name En
Atractylodes macrocephala Koidz.
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Admet Psa 2 D
20.815
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
1
Num H Donors
1
Admet Alog P98
2.56
Admet Ext Ppb
0.555491
Drug Likeness
0.558
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
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
9
Rad Of Gyration
1.35423
Shadow Xyfrac
0.62038
Shadow Xzfrac
0.78861
Shadow Yzfrac
0.79772
Strain Energy
13.87
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
122.073
Molecular Sasa
296.277
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.14662
Shadow Ylength
7.69816
Shadow Zlength
3.40006
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=C(C(=CC=C1)O)C
Molecular Savol
259.346
Molecule Weight
122.18
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.32233
Admet Solubility
-2.398
Canonical Smiles
CC1=C(C(=CC=C1)O)C
Herb Alias Names
2,3-DIMETHYLPHENOL526-75-02,3-Xylenol1-Hydroxy-2,3-dimethylbenzeneDimethylphenol1300-71-6Phenol, 2,3-dimethyl-Vic-o-XylenolPhenol, dimethyl-
Minimized Energy
-0.89
Molecular Volume
108.38
Molecular Weight
122.164
Molecule Formula
C8H10O
Num Macro Chains
0
Molecular Formula
C8H10O
Molecular Formula
C8H10O
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.866
Admet Ext Hepatotoxic
-1.80196
Admet Unknown Alog P98
0
Molecular Surface Area
145.96
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
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.176
Admet Ext Ppb Applicability#Md
7.81982
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.9657
Admet Ext Ppb Applicability#Mdpvalue
0.999997
Molecular Fractional Polar Surface Area
0.138
Admet Ext Hepatotoxic Applicability#Md
8.39786
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003174
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.749537