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
- 19910
- Core Entity Id
- 25309
- Source Entity Count
- 1
- Preferred Name
- Gaultheriaoel
- Name En
- Pubchem Id
- 4133
- Smiles Canonical
- COC(=O)c1ccccc1O
- Molecular Formula
- C8H8O3
- Molecular Weight
- 152.1490
- Inchikey
- OSWPMRLSEDHDFF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
- Isomeric Smiles
- COC(=O)C1=CC=CC=C1O
- Cas Id
- Ob Score
- 42.5500
- Mol Logp
- 1.1788
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6140
- Polar Surface Area
- 46.5300
- Molecular Volume
- 116.2700
- Alogp
- 1.4430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gaultheriaoel
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gaultheriaoel
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl Salicylate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl salicylate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl salicylate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl salicylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丁香;瞿麦;九里香;桑叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
金银花;艾叶;丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DING XIANG;QU MAI;JIU LI XIANG;SANG YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera japonica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ciove;Lilac Pink;Common Jasminorange;White Mulberry Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lonicera confuse;AI YE;Eugenia caryopyhllata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
119-36-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
119-36-8
Role
alias
Source
HERB_v2
Preferred
No
Name
119-36-8
Role
alias
Source
TCMBank
Preferred
No
Name
2-(Methoxycarbonyl)phenol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Carbomethoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Carbomethoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Carbomethoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxybenzoic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxybenzoic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-benzoic acid, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
4-10-00-00143 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
76631_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
8022-86-4
Role
alias
Source
TCMBank
Preferred
No
Name
8024-54-2
Role
alias
Source
TCMBank
Preferred
No
Name
84332_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00090
Role
alias
Source
TCMBank
Preferred
No
Name
Analgit
Role
alias
Source
HERB_v2
Preferred
No
Name
Analgit
Role
alias
Source
itcmdb_public
Preferred
No
Name
Analgit
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0971516
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 2-hydroxy-, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Betula
Role
alias
Source
TCMBank
Preferred
No
Name
Betula Lenta
Role
alias
Source
TCMBank
Preferred
No
Name
Betula oil
Role
alias
Source
TCMBank
Preferred
No
Name
Birch oil
Role
alias
Source
TCMBank
Preferred
No
Name
Birch oil, sweet
Role
alias
Source
TCMBank
Preferred
No
Name
C12305
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6259
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 577
Role
alias
Source
TCMBank
Preferred
No
Name
D01087
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-317-7
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 076601
Role
alias
Source
TCMBank
Preferred
No
Name
Enamine_001611
Role
alias
Source
TCMBank
Preferred
No
Name
Exagien
Role
alias
Source
HERB_v2
Preferred
No
Name
Exagien
Role
alias
Source
itcmdb_public
Preferred
No
Name
Exagien
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2745
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA Number 2745
Role
alias
Source
TCMBank
Preferred
No
Name
Flucarmit
Role
alias
Source
HERB_v2
Preferred
No
Name
Flucarmit
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flucarmit
Role
alias
Source
TCMBank
Preferred
No
Name
Gaultheria Oil, artificial
Role
alias
Source
TCMBank
Preferred
No
Name
Gaultheria oil
Role
alias
Source
TCMBank
Preferred
No
Name
Gaultheriaoel
Role
alias
Source
TCMBank
Preferred
No
Name
Gaultheriaoel
Role
alias
Source
HERB_v2
Preferred
No
Name
Gaultheriaoel
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 1935
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
LS-616
Role
alias
Source
TCMBank
Preferred
No
Name
M2047_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
M6752_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 2-hydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 2-hydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 2-hydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl hydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl o-hydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl salicylate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl salicylate (JP15/NF)
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl salicylate (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl salicylate (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl salicylate [JAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Methylester kyseliny salicylove [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Metylester kyseliny salicylove
Role
alias
Source
TCMBank
Preferred
No
Name
Metylester kyseliny salicylove [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091106-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091106-02
Role
alias
Source
TCMBank
Preferred
No
Name
NSC8204
Role
alias
Source
TCMBank
Preferred
No
Name
Natural Wintergreen Oil
Role
alias
Source
TCMBank
Preferred
No
Name
Oil of Wintergreen
Role
alias
Source
TCMBank
Preferred
No
Name
Panalgesic
Role
alias
Source
TCMBank
Preferred
No
Name
Salicylic acid, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Spicewood Oil
Role
alias
Source
TCMBank
Preferred
No
Name
Sweet birch oil
Role
alias
Source
TCMBank
Preferred
No
Name
Synthetic Wintergreen Oil
Role
alias
Source
TCMBank
Preferred
No
Name
T0505-2596
Role
alias
Source
TCMBank
Preferred
No
Name
Teaberry oil
Role
alias
Source
TCMBank
Preferred
No
Name
Theragesic
Role
alias
Source
TCMBank
Preferred
No
Name
W215481_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W274518_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W311308_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QR BVO1
Role
alias
Source
TCMBank
Preferred
No
Name
Wintergreen Oil, synthetic
Role
alias
Source
TCMBank
Preferred
No
Name
Wintergreen oil
Role
alias
Source
TCMBank
Preferred
No
Name
Wintergruenoel
Role
alias
Source
TCMBank
Preferred
No
Name
Wintergruenoel
Role
alias
Source
HERB_v2
Preferred
No
Name
Wintergruenoel
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00000490
Role
alias
Source
TCMBank
Preferred
No
Name
methyl salicylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl salicylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Hydroxybenzoic acid, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64);7.止血药(25-26);17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal;hemostatic medicinal;interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30);4.温经止血药(3-3)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal;meridian-warming hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Methyl Salicylate丁香;瞿麦;九里香;桑叶金银花;艾叶;丁香DING XIANG;QU MAI;JIU LI XIANG;SANG YELonicera japonicaCiove;Lilac Pink;Common Jasminorange;White Mulberry LeafLonicera confuse;AI YE;Eugenia caryopyhllata119-36-82-(Methoxycarbonyl)phenol2-Carbomethoxyphenol2-Hydroxybenzoic acid methyl ester2-hydroxy-benzoic acid, methyl ester4-10-00-00143 (Beilstein Handbook Reference)76631_FLUKA8022-86-48024-54-284332_FLUKAAI3-00090AnalgitBRN 0971516Benzoic acid, 2-hydroxy-, methyl esterBetulaBetula LentaBetula oilBirch oilBirch oil, sweetC12305CCRIS 6259Caswell No. 577D01087EINECS 204-317-7EPA Pesticide Chemical Code 076601Enamine_001611ExagienFEMA No. 2745FEMA Number 2745FlucarmitGaultheria Oil, artificialGaultheria oilHSDB 1935InChI=1/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1HLS-616M2047_SIALM6752_SIALMethyl 2-hydroxybenzoateMethyl hydroxybenzoateMethyl o-hydroxybenzoateMethyl salicylate (JP15/NF)Methyl salicylate (TN)Methyl salicylate (natural)Methyl salicylate [JAN]Methylester kyseliny salicylove [Czech]Metylester kyseliny salicyloveMetylester kyseliny salicylove [Czech]NCGC00091106-01NCGC00091106-02NSC8204Natural Wintergreen OilOil of WintergreenPanalgesicSalicylic acid, methyl esterSpicewood OilSweet birch oilSynthetic Wintergreen OilT0505-2596Teaberry oilTheragesicW215481_ALDRICHW274518_ALDRICHW311308_ALDRICHWLN: QR BVO1Wintergreen Oil, syntheticWintergreen oilWintergruenoelZINC00000490o-Hydroxybenzoic acid, methyl ester2.清热药(64-64);7.止血药(25-26);17.温里药(11-13)heat-clearing medicinal;hemostatic medicinal;interior-warming medicinal3.清热解毒药(30-30);4.温经止血药(3-3)heat-clearing and detoxicating medicinal;meridian-warming hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
119-36-8
Herb
HBIN027389HBIN035270HBIN035415HBIN042853
Npass
NPC128825NPC9794
Tcmid
1471035256355253668540338
Tcmsp
MOL000719
Sym Map
SMIT00072
Tcm Id
233252703
Pub Chem
4133
Tcmbank
TCMBANKIN055334TCMBANKIN056640TCMBANKIN061407
Itcmdb Generated
ITX-INGREDIENT-3AAFE69948E0ITX-INGREDIENT-FAA98BAB57EE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09579
Jx
2.9136
Jy
3.07148
Bic
0.79239
Cic
0.36363
Phi
2.35542
Sic
0.89488
Log D
1.442
Sc 0
11
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
1.443
Chi 0
8.26758
Chi 1
5.25321
Chi 2
4.31112
In Ch I
InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
Mol Wt
152.149
Pmi X
31.970234.5024
Energy
14.815.07
Sc 3 C
3
Sc 3 P
17
Smiles
C(OC([H])([H])[H])(=O)c1c([H])c([H])c([H])c([H])c1O[H]COC(=O)C1=CC=CC=C1Oc1(C(OC([H])([H])[H])=O)c(O[H])c([H])c([H])c([H])c1[H]
Zagreb
50
37 Flag
37
Chi 3 C
0.60748
Chi 3 P
3.55267
Chi V 0
6.07311
Chi V 1
3.11745
Chi V 2
2.00873
C Count
8
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.21453
Mol Log P
1.1788
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
39.279
Chi 3 Ch
0
Dipole X
1.136721.15939
Dipole Y
-1.664711.55726
Dipole Z
-0.000450.00026
Iac Mean
1.47135
In Ch Ikey
OSWPMRLSEDHDFF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
42.5542.5500426842.550043
Suppress
0
Tcm Name
丁香;瞿麦;九里香;桑叶金银花;艾叶;丁香
Admet Bbb
-0.452
Chi V 3 C
0.17838
Chi V 3 P
1.30935
Es Sum D O
10.852
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
2
Hbd Count
1
Iac Total
27.9557
Jurs Rasa
0.686740.69591
Jurs Rncg
0.31742
Jurs Rncs
11.767712.7201
Jurs Rpcg
0.5875
Jurs Rpcs
4.96645.1083
Jurs Rpsa
0.304080.31325
Jurs Sasa
297.087297.886
Jurs Tasa
204.573206.746
Jurs Tpsa
90.340393.3132
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
44.613444.7109
Shadow Xz
26.958827.046
Shadow Yz
17.707418.8359
Shadow Nu
2.890822.90018
Tcm Name2
DING XIANG;QU MAI;JIU LI XIANG;SANG YELonicera japonica
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/methyl salicylate.mol2/TCM_database/2003_3d_all/5840.mol2
Reference
6,11
Chi V 3 Ch
0
Dipole Mag
1.941462.01578
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
9.111
Es Sum Ss O
4.418
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.91193
Kappa 2 Am
3.27476
Kappa 3 Am
1.63458
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
1
Es Count T N
0
Es Sum Aa Ch
6.237
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.133
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.525
Es Sum S Ch3
1.272
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-125.12-127.851
Jurs Dpsa 3
38.554639.882
Jurs Fnsa 1
0.710570.71459
Jurs Fnsa 2
-0.80604-0.8106
Jurs Fnsa 3
-0.10774-0.11235
Jurs Fpsa 1
0.28540.28942
Jurs Fpsa 2
0.143320.14534
Jurs Fpsa 3
0.021530.02203
Jurs Pnsa 1
211.103212.869
Jurs Pnsa 2
-239.462-241.464
Jurs Pnsa 3
-32.0076-33.4658
Jurs Ppsa 1
85.017285.9833
Jurs Ppsa 3
6.416226.54693
Jurs Wnsa 1
62.71663.4106
Jurs Wnsa 2
-71.1409-71.9287
Jurs Wnsa 3
-9.50905-9.96899
Jurs Wpsa 1
25.325425.5445
Jurs Wpsa 3
1.91131.945
Num Pi Bonds
0
Tcm Name En
Ciove;Lilac Pink;Common Jasminorange;White Mulberry LeafLonicera confuse;AI YE;Eugenia caryopyhllata
Level1 Name
2.清热药(64-64);7.止血药(25-26);17.温里药(11-13)
Level2 Name
3.清热解毒药(30-30);4.温经止血药(3-3)
Admet Psa 2 D
47.046
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
3
Num H Donors
1
Admet Alog P98
1.443
Admet Ext Ppb
-2.99588
Drug Likeness
0.614
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
1
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
3
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.888981.89467
Shadow Xyfrac
0.636110.67
Shadow Xzfrac
0.80666
Shadow Yzfrac
0.771240.77469
Strain Energy
15.8716.2
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
152.047
Molecular Sasa
318.846
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.829119.86091
Shadow Ylength
6.752637.15098
Shadow Zlength
3.400093.4001
Level1 Name En
heat-clearing medicinal;hemostatic medicinal;interior-warming medicinal
Level2 Name En
heat-clearing and detoxicating medicinal;meridian-warming hemostatic medicinal
Admet Bbb Level
2
Isomeric Smiles
COC(=O)C1=CC=CC=C1O
Molecular Savol
282.339
Molecule Weight
152.16
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.89402
Admet Solubility
-1.547
Canonical Smiles
COC(=O)C1=CC=CC=C1O
Herb Alias Names
methyl salicylateMethyl 2-hydroxybenzoate119-36-8AnalgitWintergruenoelFlucarmitExagien2-Hydroxybenzoic acid methyl ester2-Carbomethoxyphenol
Minimized Energy
-1.07-1.13
Molecular Volume
116.27118.67
Molecular Weight
152.147152.15 g/mol
Molecule Formula
C8H8O3
Num Macro Chains
0
Molecular Formula
C8H8O3
Molecular Formula
C8H8O3
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
2
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.339
Admet Ext Hepatotoxic
-2.79189
Admet Unknown Alog P98
0
Molecular Surface Area
163.14
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
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.266
Admet Ext Ppb Applicability#Md
10.3602
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.3743
Admet Ext Ppb Applicability#Mdpvalue
0.793168
Molecular Fractional Polar Surface Area
0.285
Admet Ext Hepatotoxic Applicability#Md
9.65895
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000124
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.176506