Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 3Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15368
- Core Entity Id
- 20249
- Source Entity Count
- 1
- Preferred Name
- Creosol
- Name En
- Pubchem Id
- 7144
- Smiles Canonical
- CC1=CC(=C(C=C1)O)OC
- Molecular Formula
- C8H10O2
- Molecular Weight
- 138.1660
- Inchikey
- PETRWTHZSKVLRE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3
- Isomeric Smiles
- CC1=CC(=C(C=C1)O)OC
- Cas Id
- 93-51-6
- Ob Score
- 50.9060
- Mol Logp
- 1.7092
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6400
- Polar Surface Area
- 29.4600
- Molecular Volume
- 116.6100
- Alogp
- 2.0570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Creosol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Creosol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Creosol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-METHOXY-4-METHYLPHENOL
Role
alias
Source
HERB_v2
Preferred
No
Name
2-METHOXY-4-METHYLPHENOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methoxy-p-cresol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methoxy-p-cresol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylguaiacol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylguaiacol
Role
alias
Source
itcmdb_public
Preferred
No
Name
93-51-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
93-51-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Homoguaiacol
Role
alias
Source
HERB_v2
Preferred
No
Name
Homoguaiacol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 2-methoxy-4-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 2-methoxy-4-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Creosol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Creosol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Methylguaiacol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Methylguaiacol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methoxy, 4-methylphenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Methoxy-4-Methylphenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
月季花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUE JI HUA
Role
TCM_name_en
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
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
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
4-Methyl-2-Methoxyphenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-methyl-2-methoxyphenol
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2-METHOXY-4-METHYLPHENOL2-Methoxy-p-cresol4-Methylguaiacol93-51-6HomoguaiacolPhenol, 2-methoxy-4-methyl-p-Creosolp-Methylguaiacol2-Methoxy, 4-methylphenol月季花YUE JI HUA8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal白朮Atractylodes macrocephala Koidz.13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal4-Methyl-2-Methoxyphenol
Cross References
Trusted external identifiers retained for this final record.
Cas
93-51-6
Herb
HBIN021673HBIN005888HBIN010667
Npass
NPC7097
Tcmid
241493018333546
Tcmsp
MOL004483
Sym Map
SMIT02026SMIT06401SMIT20658
Tcm Id
7791
Pub Chem
7144
Tcmbank
TCMBANKIN024123TCMBANKIN027057TCMBANKIN059843
Etcm Ingredient
2-Methoxy, 4-methylphenol
Itcmdb Generated
ITX-INGREDIENT-5111AF4DBA99ITX-INGREDIENT-D95BBC709924ITX-INGREDIENT-FD6DE96615D5ITX-INGREDIENT-14D267AE2BE3
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.92192
Jx
2.99079
Jy
3.12325
Bic
0.78961
Cic
0.39999
Phi
2.0412
Sic
0.87958
Log D
2.057
Sc 0
10
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
2.057
Chi 0
7.56047
Chi 1
4.73638
Chi 2
4.06383
In Ch I
InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3
Mol Wt
138.166
Pmi X
38.0797
Cas Id
93-51-6
Energy
14.2
Sc 3 C
3
Sc 3 P
15
Smiles
c1([H])c([H])c(O[H])c(OC([H])([H])[H])c([H])c1C([H])([H])[H]
Zagreb
46
37 Flag
37
Chi 3 C
0.69104
Chi 3 P
3.14904
Chi V 0
6.08751
Chi V 1
3.07401
Chi V 2
2.1753
C Count
8
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
1.99111
Mol Log P
1.70922
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
39.256
Chi 3 Ch
0
Dipole X
-0.01922
Dipole Y
0.96101
Dipole Z
0.00032
Iac Mean
1.36096
In Ch Ikey
PETRWTHZSKVLRE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
50.90650.90612036
Suppress
0
Tcm Name
月季花
Admet Bbb
0.011
Chi V 3 C
0.29014
Chi V 3 P
1.33522
Es Sum D O
0
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
1
Hbd Count
1
Iac Total
27.2193
Jurs Rasa
0.78077
Jurs Rncg
0.39596
Jurs Rncs
18.4131
Jurs Rpcg
0.4213
Jurs Rpcs
2.84919
Jurs Rpsa
0.21922
Jurs Sasa
293.255
Jurs Tasa
228.967
Jurs Tpsa
64.2877
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
42.2165
Shadow Xz
22.3138
Shadow Yz
20.2989
Shadow Nu
2.40618
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/月季花/3D/2-Methoxy, 4-methylphenol.mol2
Chi V 3 Ch
0
Dipole Mag
0.96121
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
9.109
Es Sum Ss O
4.875
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.2494
Kappa 2 Am
2.81568
Kappa 3 Am
1.56554
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
5.237
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.794
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
3.482
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-136.746
Jurs Dpsa 3
32.9862
Jurs Fnsa 1
0.73315
Jurs Fnsa 2
-0.66316
Jurs Fnsa 3
-0.09823
Jurs Fpsa 1
0.26684
Jurs Fpsa 2
0.06635
Jurs Fpsa 3
0.01425
Jurs Pnsa 1
215
Jurs Pnsa 2
-194.472
Jurs Pnsa 3
-28.8059
Jurs Ppsa 1
78.2545
Jurs Ppsa 3
4.1803
Jurs Wnsa 1
63.0497
Jurs Wnsa 2
-57.0299
Jurs Wnsa 3
-8.44747
Jurs Wpsa 1
22.9485
Jurs Wpsa 3
1.22589
Num Pi Bonds
0
Tcm Name En
YUE JI HUA
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
29.745
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
1
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
2.057
Admet Ext Ppb
-1.38169
Drug Likeness
0.64
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
2
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.53272
Shadow Xyfrac
0.68741
Shadow Xzfrac
0.80216
Shadow Yzfrac
0.79532
Strain Energy
15.27
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
138.068
Molecular Sasa
312.967
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.18124
Shadow Ylength
7.50655
Shadow Zlength
3.40008
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=CC(=C(C=C1)O)OC
Molecular Savol
274.252
Molecule Weight
138.18
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.05933
Admet Solubility
-2.022
Canonical Smiles
CC1=CC(=C(C=C1)O)OC
Herb Alias Names
2-METHOXY-4-METHYLPHENOL93-51-64-MethylguaiacolPhenol, 2-methoxy-4-methyl-2-Methoxy-p-cresol4-Methyl guaiacolp-Methylguaiacolp-CreosolHomoguaiacol
Minimized Energy
-1.07
Molecular Weight
138.070
Molecular Volume
116.61
Molecular Weight
138.164
Molecule Formula
C8H10O2
Num Macro Chains
0
Molecular Formula
C8H10O2
Molecular Formula
C8H10O2
Molecular Formula
C8H10O2
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.535
Admet Ext Hepatotoxic
-4.74988
Admet Unknown Alog P98
0
Molecular Surface Area
159.96
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
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.185
Admet Ext Ppb Applicability#Md
8.97134
Fda Maximum Daily Dose (Fdamdd)
0.091
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.5534
Admet Ext Ppb Applicability#Mdpvalue
0.99713
Molecular Fractional Polar Surface Area
0.184
Admet Ext Hepatotoxic Applicability#Md
9.23445
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000861
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.34313
Quantitative Estimate Of Drug Likeness（Qed）
0.640