Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15443
- Core Entity Id
- 20332
- Source Entity Count
- 1
- Preferred Name
- Crs
- Name En
- Pubchem Id
- 342
- Smiles Canonical
- CC1=CC(=CC=C1)O
- Molecular Formula
- C7H8O
- Molecular Weight
- 108.1400
- Inchikey
- RLSSMJSEOOYNOY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
- Isomeric Smiles
- CC1=CC(=CC=C1)O
- Cas Id
- 108-39-4
- Ob Score
- 53.9548
- Mol Logp
- 1.7006
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5360
- Polar Surface Area
- 20.2300
- Molecular Volume
- 92.6000
- Alogp
- 2.0740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
CRS
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Crs
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Crs
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Crs
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
M-Cresol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
m-Cresol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CapiIIary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Methyl-3-hydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
1-hydroxy-3-methylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
108-39-4
Role
alias
Source
TCMBank
Preferred
No
Name
108-39-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
108-39-4
Role
alias
Source
HERB_v2
Preferred
No
Name
15831-10-4
Role
alias
Source
TCMBank
Preferred
No
Name
3-cresol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-cresol
Role
alias
Source
TCMBank
Preferred
No
Name
3-cresol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxytoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxytoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxytoluene
Role
alias
Source
TCMBank
Preferred
No
Name
3-methyl-1-hydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methylphenol
Role
alias
Source
TCMBank
Preferred
No
Name
442391_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
65996_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00136
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS017739
Role
alias
Source
TCMBank
Preferred
No
Name
C01467
Role
alias
Source
TCMBank
Preferred
No
Name
C85727_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 645
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17231
Role
alias
Source
TCMBank
Preferred
No
Name
CPD-112
Role
alias
Source
TCMBank
Preferred
No
Name
CRESOL, META
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 261A
Role
alias
Source
TCMBank
Preferred
No
Name
Celcure Dry Mix (chemicals for wood preserving)
Role
alias
Source
TCMBank
Preferred
No
Name
Cresol, m-
Role
alias
Source
TCMBank
Preferred
No
Name
Cresol, m-isomer
Role
alias
Source
TCMBank
Preferred
No
Name
D04951
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-577-9
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 022102
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3530
Role
alias
Source
TCMBank
Preferred
No
Name
Franklin Cresolis
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 1815
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
Metacresol
Role
alias
Source
TCMBank
Preferred
No
Name
Metacresol
Role
alias
Source
HERB_v2
Preferred
No
Name
Metacresol (USP)
Role
alias
Source
TCMBank
Preferred
No
Name
Metacresol [USAN]
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00159366-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00159366-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00159366-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00159366-05
Role
alias
Source
TCMBank
Preferred
No
Name
NSC8768
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 3-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Rover's Dog Shampoo
Role
alias
Source
TCMBank
Preferred
No
Name
TOLUENE,3-HYDROXY (META-CRESOL)
Role
alias
Source
TCMBank
Preferred
No
Name
W353000_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QR C1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00897141
Role
alias
Source
TCMBank
Preferred
No
Name
c0282
Role
alias
Source
TCMBank
Preferred
No
Name
hydroxy-3-methylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
m-Cresol [UN2076] [Poison, Corrosive]
Role
alias
Source
TCMBank
Preferred
No
Name
m-Cresol, compd. With p-cresol (2:1)
Role
alias
Source
TCMBank
Preferred
No
Name
m-Cresole
Role
alias
Source
TCMBank
Preferred
No
Name
m-Hydroxytoluene
Role
alias
Source
TCMBank
Preferred
No
Name
m-Kresol [German]
Role
alias
Source
TCMBank
Preferred
No
Name
m-cresol
Role
alias
Source
TCMBank
Preferred
No
Name
m-cresol
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-cresol
Role
alias
Source
HERB_v2
Preferred
No
Name
m-cresylic
Role
alias
Source
TCMBank
Preferred
No
Name
m-cresylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
m-kresol
Role
alias
Source
TCMBank
Preferred
No
Name
m-kresol
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-kresol
Role
alias
Source
HERB_v2
Preferred
No
Name
m-methylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
m-methylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-methylphenol
Role
alias
Source
TCMBank
Preferred
No
Name
m-oxytoluene
Role
alias
Source
TCMBank
Preferred
No
Name
m-toluol
Role
alias
Source
TCMBank
Preferred
No
Name
meta-cresol
Role
alias
Source
itcmdb_public
Preferred
No
Name
meta-cresylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
荠菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Capsella bursapastoris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
M-Cresol茵陈蒿YIN CHEN HAOCapiIIary Wormwood1-Methyl-3-hydroxybenzene1-hydroxy-3-methylbenzene108-39-415831-10-43-cresol3-hydroxytoluene3-methyl-1-hydroxybenzene3-methylphenol442391_SUPELCO65996_FLUKAAI3-00136AIDS017739C01467C85727_ALDRICHCCRIS 645CHEBI:17231CPD-112CRESOL, METACaswell No. 261ACelcure Dry Mix (chemicals for wood preserving)Cresol, m-Cresol, m-isomerD04951EINECS 203-577-9EPA Pesticide Chemical Code 022102FEMA No. 3530Franklin CresolisHSDB 1815InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1HMetacresolMetacresol (USP)Metacresol [USAN]NCGC00159366-02NCGC00159366-03NCGC00159366-04NCGC00159366-05NSC8768Phenol, 3-methyl-Rover's Dog ShampooTOLUENE,3-HYDROXY (META-CRESOL)W353000_ALDRICHWLN: QR C1ZINC00897141c0282hydroxy-3-methylbenzenem-Cresol [UN2076] [Poison, Corrosive]m-Cresol, compd. With p-cresol (2:1)m-Cresolem-Hydroxytoluenem-Kresol [German]m-cresylicm-cresylic acidm-kresolm-methylphenolm-oxytoluenem-toluolmeta-cresolmeta-cresylic acid荠菜Capsella bursapastoris4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
108-39-4
Herb
HBIN021765
Npass
NPC150837
Tcmsp
MOL001050
Sym Map
SMIT03529
Pub Chem
342
Tcmbank
TCMBANKIN031290TCMBANKIN055520TCMBANKIN057067
Itcmdb Generated
ITX-INGREDIENT-9E3BA69A49F3ITX-INGREDIENT-1BB9DFA945A4
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.25
Jx
3.03684
Jy
3.09097
Bic
0.65039
Cic
0.75
Phi
1.30835
Sic
0.75
Log D
2.073
Sc 0
8
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
2.074
Chi 0
5.98312
Chi 1
3.78769
Chi 2
3.37694
In Ch I
InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
Mol Wt
108.14
Pmi X
18.6006
Cas Id
108-39-4
Energy
13.44
Sc 3 C
2
Sc 3 P
10
Smiles
CC1=CC(=CC=C1)Oc1([H])c(O[H])c([H])c(C([H])([H])[H])c([H])c1[H]
Zagreb
36
37 Flag
37
Chi 3 C
0.57735
Chi 3 P
2.19858
Chi V 0
4.75661
Chi V 1
2.54497
Chi V 2
1.839
C Count
7
Kappa 1
6.125
Kappa 2
2.51999
Kappa 3
1.79999
Mol Log P
1.70062
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
32.793
Chi 3 Ch
0
Dipole X
0.10263
Dipole Y
0.00774
Dipole Z
-0.00004
Iac Mean
1.27178
In Ch Ikey
RLSSMJSEOOYNOY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
53.95478953.9547891953.955
Suppress
0
Tcm Name
茵陈蒿
Admet Bbb
0.158
Chi V 3 C
0.2412
Chi V 3 P
1.00165
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
1
Iac Total
20.3485
Jurs Rasa
0.79728
Jurs Rncg
0.57394
Jurs Rncs
29.3949
Jurs Rpcg
1
Jurs Rpcs
7.24578
Jurs Rpsa
0.20271
Jurs Sasa
252.649
Jurs Tasa
201.433
Jurs Tpsa
51.2159
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
34.1232
Shadow Xz
21.8165
Shadow Yz
16.881
Shadow Nu
2.39294
Tcm Name2
YIN CHEN HAO
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/1705.mol2
Reference
6, 660, 1379
Chi V 3 Ch
0
Dipole Mag
0.10292
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
8.813
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.31927
Kappa 2 Am
1.96771
Kappa 3 Am
1.33091
Num Hdonors
1
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
7.15
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.426
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
1.944
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-238.157
Jurs Dpsa 3
27.511
Jurs Fnsa 1
0.97132
Jurs Fnsa 2
-0.61075
Jurs Fnsa 3
-0.10684
Jurs Fpsa 1
0.02867
Jurs Fpsa 2
0.00205
Jurs Fpsa 3
0.00205
Jurs Pnsa 1
245.403
Jurs Pnsa 2
-154.304
Jurs Pnsa 3
-26.9925
Jurs Ppsa 1
7.24578
Jurs Ppsa 3
0.51852
Jurs Wnsa 1
62.0007
Jurs Wnsa 2
-38.9847
Jurs Wnsa 3
-6.81963
Jurs Wpsa 1
1.83063
Jurs Wpsa 3
0.131
Num Pi Bonds
0
Tcm Name En
CapiIIary Wormwood
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)
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
2.074
Admet Ext Ppb
-1.82206
Drug Likeness
0.536
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
1
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
8
Num Ring Bonds
6
Organic Count
8
Rad Of Gyration
1.31064
Shadow Xyfrac
0.65701
Shadow Xzfrac
0.78861
Shadow Yzfrac
0.77777
Strain Energy
14.03
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
108.058
Molecular Sasa
276.782
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.13627
Shadow Ylength
6.38337
Shadow Zlength
3.4001
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=CC(=CC=C1)O
Molecular Savol
243.434
Molecule Weight
108.15
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.80363
Admet Solubility
-1.862
Canonical Smiles
CC1=CC(=CC=C1)O
Herb Alias Names
m-cresol3-methylphenol108-39-4MetacresolPhenol, 3-methyl-meta-cresol3-cresol3-hydroxytoluenem-methylphenolm-kresol
Minimized Energy
-0.59
Molecular Volume
92.6
Molecular Weight
108.138108.14
Molecule Formula
C7H8O
Num Macro Chains
0
Molecular Formula
C7H8O
Molecular Formula
C7H8O
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
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.392
Admet Ext Hepatotoxic
-3.69612
Admet Unknown Alog P98
0
Molecular Surface Area
124.59
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
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
0.188
Admet Ext Ppb Applicability#Md
7.81975
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2266
Admet Ext Ppb Applicability#Mdpvalue
0.999997
Molecular Fractional Polar Surface Area
0.162
Admet Ext Hepatotoxic Applicability#Md
8.41279
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001797
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.743213