Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 3Target: 12Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19647
- Core Entity Id
- 25021
- Source Entity Count
- 1
- Preferred Name
- Gallincin
- Name En
- Pubchem Id
- 7428
- Smiles Canonical
- COC(=O)c1cc(O)c(O)c(O)c1
- Molecular Formula
- C8H8O5
- Molecular Weight
- 184.1470
- Inchikey
- FBSFWRHWHYMIOG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3
- Isomeric Smiles
- COC(=O)C1=CC(=C(C(=C1)O)O)O
- Cas Id
- Ob Score
- 30.9079
- Mol Logp
- 0.5900
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4390
- Polar Surface Area
- 86.9900
- Molecular Volume
- 134.1100
- Alogp
- 0.9590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gallincin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methylgallate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gallincin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gallincin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gallincin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methylgallate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methylgallate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylgallate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl gallate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
京大戟; 刀豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白芍
Role
TCM_name
Source
TCMBank
Preferred
No
Name
赤芍;五倍子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Paeonia lactiflora
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Euphorbia pekinensis Rupr; DAO DOU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Paeonia lactiflora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Radix Paeoniae Rubra;Melaphis Chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
274194_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
4-10-00-01998 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
48690_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
99-24-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
99-24-1
Role
alias
Source
TCMBank
Preferred
No
Name
99-24-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-00861
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-00861
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-00861
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-026332
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2113180
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 3,4,5-trihydroxy-, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 3,4,5-trihydroxy-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 3,4,5-trihydroxy-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 5567
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 5567
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 5567
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-741-7
Role
alias
Source
TCMBank
Preferred
No
Name
Gallic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gallic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Gallic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
METHYL GALLATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL GALLATE
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000574912
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
NSC363001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000156263
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00021789
Role
alias
Source
TCMBank
Preferred
No
Name
gallincin
Role
alias
Source
TCMBank
Preferred
No
Name
meGAL
Role
alias
Source
TCMBank
Preferred
No
Name
methyl gallate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl galloate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl galloate
Role
alias
Source
HERB_v2
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.峻下逐水药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
4.清热凉血药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
drastic (purgative) water-expelling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and blood-cooling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
gallicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蒲公英
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Taraxacum mongolicum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dandelion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Methylgallatemethyl gallate京大戟; 刀豆白芍赤芍;五倍子Paeonia lactifloraEuphorbia pekinensis Rupr; DAO DOURadix Paeoniae Rubra;Melaphis Chinensis274194_ALDRICH3,4,5-trihydroxybenzoic acid methyl ester4-10-00-01998 (Beilstein Handbook Reference)48690_FLUKA99-24-1AI3-00861AIDS-026332BRN 2113180Benzoic acid, 3,4,5-trihydroxy-, methyl esterCCRIS 5567EINECS 202-741-7Gallic acid methyl esterInChI=1/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1HMLS000574912Methyl 3,4,5-trihydroxybenzoateNSC363001SMR000156263ZINC00021789meGALmethyl galloate13.补虚药(60-62)2.清热药(64-64)3.泻下药(13-13)heat-clearing medicinalpurgative medicinaltonifying and replenishing medicinal3.峻下逐水药(7-7)3.补血药 (6-7)4.清热凉血药(6-6)blood-tonifying medicinaldrastic (purgative) water-expelling medicinalheat-clearing and blood-cooling medicinalgallicin蒲公英Taraxacum mongolicumDandelion3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
99-24-1
Herb
HBIN027043HBIN035224
Npass
NPC264145NPC305766
Tcmid
1444739628
Tcmsp
MOL001906
Sym Map
SMIT04254SMIT24031
Tcm Id
13805138061675216753201432014420145201462014723319233202728
Pub Chem
7428
Tcmbank
TCMBANKIN027781TCMBANKIN055992TCMBANKIN056461TCMBANKIN061401TCMBANKIN030036
Etcm Ingredient
gallicin
Itcmdb Generated
ITX-INGREDIENT-33ABD157CC2DITX-INGREDIENT-46933EAF70DDITX-INGREDIENT-5CDDA00BD919ITX-INGREDIENT-AB20EC3921F2ITX-INGREDIENT-872F5B9926EAITX-INGREDIENT-BD8033D77B15
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02698
Jx
3.049513.12418
Jy
3.254013.3371
Bic
0.74055
Cic
0.67345
Phi
2.74025
Sic
0.818
Log D
0.2650.339
Sc 0
13
Sc 1
13
Sc 2
18
Type
Other ingredients
Alog P
0.959
Chi 0
10.0081
Chi 1
6.05774
Chi 2
5.43075.49402
In Ch I
InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3
Mol Wt
184.147
Pmi X
50.429650.489150.7771
Energy
15.3915.4216.1
Sc 3 C
5
Sc 3 P
22
Smiles
C(OC([H])([H])[H])(=O)c1c([H])c(O[H])c(O[H])c(O[H])c1[H]COC(=O)C1=CC(=C(C(=C1)O)O)Oc1(O[H])c(C(=O)OC([H])([H])[H])c(O[H])c([H])c(O[H])c1[H]c1([H])c(C(OC([H])([H])[H])=O)c([H])c(O[H])c(O[H])c1O[H]
Zagreb
62
37 Flag
37
Chi 3 C
1.066221.10689
Chi 3 P
4.163454.59289
Chi V 0
6.81283
Chi V 1
3.39201
Chi V 2
2.35062.35468
C Count
8
Kappa 1
11.0769
Kappa 2
4.48148
Kappa 3
2.47933
Mol Log P
0.5899999999999996
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
42.667
Chi 3 Ch
0
Dipole X
1.33292.578415.21761
Dipole Y
-0.05838-2.26809-4.53666
Dipole Z
-0.000520.000291e-05
Iac Mean
1.55376
In Ch Ikey
FBSFWRHWHYMIOG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
30.9079356930.90793630.908
Suppress
0
Tcm Name
京大戟; 刀豆白芍赤芍;五倍子
Admet Bbb
-1.261
Chi V 3 C
0.30780.31
Chi V 3 P
1.4711.49077
Es Sum D O
10.90310.942
Es Sum T N
0
E Adj Equ
126.279
E Adj Mag
186.117
Hba Count
2
Hbd Count
3
Iac Total
32.629
Jurs Rasa
0.401760.404050.45541
Jurs Rncg
0.213140.21756
Jurs Rncs
10.002710.048411.2825
Jurs Rpcg
0.399670.42131
Jurs Rpcs
3.378623.475153.56158
Jurs Rpsa
0.544580.595940.59823
Jurs Sasa
322.449333.544335.445
Jurs Tasa
134.772146.848
Jurs Tpsa
175.601198.772200.674
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
51.026951.721451.8264
Shadow Xz
30.174930.184130.2534
Shadow Yz
20.679720.720.7673
Shadow Nu
3.240183.241163.24865
Tcm Name2
Paeonia lactiflora
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/白芍/3D/methyl gallate.mol2/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/赤芍/Paeonia lactiflora/structure/methyl gallate.mol2/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/京大戟/structure/methyl gallate.mol2
Chi V 3 Ch
0
Dipole Mag
2.630745.217945.21818
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
26.94827.206
Es Sum Ss O
4.2974.343
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.81525
Kappa 2 Am
3.62938
Kappa 3 Am
1.90295
Num Hdonors
3
Num Chains
5
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
1.8722.001
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.739-1.83
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.704-0.866
Es Sum S Ch3
1.1191.169
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-121.5-132.594-136.428
Jurs Dpsa 3
64.912172.784373.3795
Jurs Fnsa 1
0.68840.698760.70335
Jurs Fnsa 2
-1.1413-1.17403-1.18174
Jurs Fnsa 3
-0.17668-0.1934-0.19452
Jurs Fpsa 1
0.296640.301230.31159
Jurs Fpsa 2
0.217150.220210.22051
Jurs Fpsa 3
0.024230.024630.02481
Jurs Pnsa 1
221.974233.069235.936
Jurs Pnsa 2
-368.009-391.59-396.408
Jurs Pnsa 3
-56.9693-64.5071-65.249
Jurs Ppsa 1
100.47599.5088
Jurs Ppsa 3
7.942798.13068.2772
Jurs Wnsa 1
71.575577.738779.1437
Jurs Wnsa 2
-118.664-130.613-132.973
Jurs Wnsa 3
-18.3697-21.5159-21.8875
Jurs Wpsa 1
32.398133.379833.5128
Jurs Wpsa 3
2.561142.727372.76081
Num Pi Bonds
0
Tcm Name En
Euphorbia pekinensis Rupr; DAO DOUPaeonia lactifloraRadix Paeoniae Rubra;Melaphis Chinensis
Level1 Name
13.补虚药(60-62)2.清热药(64-64)3.泻下药(13-13)
Level2 Name
3.峻下逐水药(7-7)3.补血药 (6-7)4.清热凉血药(6-6)
Admet Psa 2 D
88.677
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
3
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
5
Num H Donors
3
Admet Alog P98
0.959
Admet Ext Ppb
-4.85958-7.10464
Drug Likeness
0.439
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
5
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
2.034222.093652.09505
Shadow Xyfrac
0.586160.598210.59866
Shadow Xzfrac
0.80555
Shadow Yzfrac
0.775
Strain Energy
16.8416.8717.22
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
184.037
Molecular Sasa
338.117
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.016911.020311.0456
Shadow Ylength
7.847897.855577.88118
Shadow Zlength
3.400073.400083.40009
Level1 Name En
heat-clearing medicinalpurgative medicinaltonifying and replenishing medicinal
Level2 Name En
blood-tonifying medicinaldrastic (purgative) water-expelling medicinalheat-clearing and blood-cooling medicinal
Admet Bbb Level
3
Isomeric Smiles
COC(=O)C1=CC(=C(C(=C1)O)O)O
Molecular Savol
300.603
Molecule Weight
184.16
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.91323-6.21815
Admet Solubility
-0.908-0.916
Canonical Smiles
COC(=O)C1=CC(=C(C(=C1)O)O)O
Herb Alias Names
METHYL GALLATEMethyl 3,4,5-trihydroxybenzoate99-24-1Gallic acid methyl esterMethylgallateBenzoic acid, 3,4,5-trihydroxy-, methyl esterGallic acid, methyl esterCCRIS 5567methyl galloateAI3-00861
Minimized Energy
-1.12-1.45
Molecular Weight
184.040
Molecular Volume
134.11136.51136.85
Molecular Weight
184.146184.15
Num Macro Chains
0
Molecular Formula
C8H8O5
Molecular Formula
C8H8O5
Molecular Formula
C8H8O5
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-0.524-0.531
Admet Ext Hepatotoxic
-3.34652-4.79155
Admet Unknown Alog P98
0
Molecular Surface Area
185.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.461
Admet Ext Ppb Applicability#Md
10.9575
Fda Maximum Daily Dose (Fdamdd)
0.024
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
15.6034
Admet Ext Ppb Applicability#Mdpvalue
0.508992
Molecular Fractional Polar Surface Area
0.468
Admet Ext Hepatotoxic Applicability#Md
10.9503
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00725
Quantitative Estimate Of Drug Likeness（Qed）
0.439