Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30670
- Core Entity Id
- 37271
- Source Entity Count
- 1
- Preferred Name
- Progallin a
- Name En
- Pubchem Id
- 13250
- Smiles Canonical
- CCOC(=O)C1=CC(=C(C(=C1)O)O)O
- Molecular Formula
- C9H10O5
- Molecular Weight
- 198.1740
- Inchikey
- VFPFQHQNJCMNBZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
- Isomeric Smiles
- CCOC(=O)C1=CC(=C(C(=C1)O)O)O
- Cas Id
- 52441-13-1
- Ob Score
- 25.6147
- Mol Logp
- 0.9801
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4870
- Polar Surface Area
- 86.9900
- Molecular Volume
- 149.8900
- Alogp
- 1.3080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Progallin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Progallin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Progallin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
831-61-8
Role
alias
Source
HERB_v2
Preferred
No
Name
831-61-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
ETHYL GALLATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethylgallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gallic acid ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Gallic acid ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nipa No. 48
Role
alias
Source
HERB_v2
Preferred
No
Name
Nipa No. 48
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nipagallin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nipagallin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Phyllemblin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phyllemblin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl Gallate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl gallate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ethyl gallate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
诃子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Medicine Terminalia Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
老鹳草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
野老鹳草 Geranium carolinianum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Herba Geranii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
ethyl gallate;gallic acid ethyl ester;Progallin A
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
831-61-8ETHYL GALLATEEthyl 3,4,5-trihydroxybenzoateEthylgallateGallic acid ethyl esterNipa No. 48Nipagallin APhyllemblin诃子Medicine Terminalia Fruit14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal老鹳草野老鹳草 Geranium carolinianumHerba Geranii15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinalethyl gallate;gallic acid ethyl ester;Progallin A
Cross References
Trusted external identifiers retained for this final record.
Cas
52441-13-1
Herb
HBIN040797HBIN025920HBIN027039
Npass
NPC1321
Tcmid
35665362677440
Tcmsp
MOL001907
Sym Map
SMIT04255SMIT15328
Pub Chem
13250
Tcmbank
TCMBANKIN035105TCMBANKIN053095TCMBANKIN061254
Etcm Ingredient
Ethyl gallate
Itcmdb Generated
ITX-INGREDIENT-0FCF39D210A2ITX-INGREDIENT-B73B1D8DE0E4ITX-INGREDIENT-F8465FFA699F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.182
Jx
2.91522
Jy
3.10781
Bic
0.76308
Cic
0.62534
Phi
3.3168
Sic
0.83575
Log D
0.606
Sc 0
14
Sc 1
14
Sc 2
19
Type
Other ingredients
Alog P
1.308
Chi 0
10.7152
Chi 1
6.55774
Chi 2
5.81112
In Ch I
InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3
Mol Wt
198.174
Pmi X
54.4632
Cas Id
52441-13-1
Energy
15.18
Sc 3 C
5
Sc 3 P
23
Smiles
C(OC([H])([H])C([H])([H])[H])(=O)c1c([H])c(O[H])c(O[H])c(O[H])c1[H]
Zagreb
66
37 Flag
37
Chi 3 C
1.06622
Chi 3 P
4.69296
Chi V 0
7.51994
Chi V 1
3.97955
Chi V 2
2.58357
C Count
9
Kappa 1
12.0714
Kappa 2
5.18559
Kappa 3
2.99432
Mol Log P
0.9800999999999993
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
47.415
Chi 3 Ch
0
Dipole X
4.87148
Dipole Y
0.12111
Dipole Z
-0.00017
Iac Mean
1.52836
In Ch Ikey
VFPFQHQNJCMNBZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.6147428325.615
Suppress
0
Tcm Name
诃子
Admet Bbb
-1.153
Chi V 3 C
0.31
Chi V 3 P
1.58081
Es Sum D O
11.134
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
2
Hbd Count
3
Iac Total
36.6809
Jurs Rasa
0.46281
Jurs Rncg
0.20844
Jurs Rncs
9.73776
Jurs Rpcg
0.39543
Jurs Rpcs
3.43825
Jurs Rpsa
0.53718
Jurs Sasa
361.65
Jurs Tasa
167.378
Jurs Tpsa
194.272
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
56.295
Shadow Xz
33.2505
Shadow Yz
20.4418
Shadow Nu
3.53235
Tcm Name2
野老鹳草 Geranium carolinianum
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/诃子/3D/ethyl gallate.mol2
Chi V 3 Ch
0
Dipole Mag
4.87299
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
27.15
Es Sum Ss O
4.634
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8086
Kappa 2 Am
4.29615
Kappa 3 Am
2.37242
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
2.041
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.793
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.669
Es Sum S Ch3
1.636
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-235.573
Jurs Dpsa 3
72.7084
Jurs Fnsa 1
0.82569
Jurs Fnsa 2
-1.41853
Jurs Fnsa 3
-0.18223
Jurs Fpsa 1
0.1743
Jurs Fpsa 2
0.12908
Jurs Fpsa 3
0.01881
Jurs Pnsa 1
298.611
Jurs Pnsa 2
-513.008
Jurs Pnsa 3
-65.9029
Jurs Ppsa 1
63.0383
Jurs Ppsa 3
6.80557
Jurs Wnsa 1
107.993
Jurs Wnsa 2
-185.529
Jurs Wnsa 3
-23.8338
Jurs Wpsa 1
22.7978
Jurs Wpsa 3
2.46123
Num Pi Bonds
0
Tcm Name En
Medicine Terminalia Fruit
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
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
0.195
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
1.308
Admet Ext Ppb
-5.90539
Drug Likeness
0.487
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
10
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.28253
Shadow Xyfrac
0.60193
Shadow Xzfrac
0.8142
Shadow Yzfrac
0.77207
Strain Energy
16.81
Es Count Ss Ch2
1
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
198.053
Molecular Sasa
362.896
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0106
Shadow Ylength
7.78677
Shadow Zlength
3.40016
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
3
Isomeric Smiles
CCOC(=O)C1=CC(=C(C(=C1)O)O)O
Molecular Savol
321.115
Molecule Weight
198.19
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.25279
Admet Solubility
-1.174
Canonical Smiles
CCOC(=O)C1=CC(=C(C(=C1)O)O)O
Herb Alias Names
ETHYL GALLATE831-61-8Ethyl 3,4,5-trihydroxybenzoateGallic acid ethyl esterPhyllemblinEthylgallateNipagallin ANipa No. 48Gallic acid, ethyl ester
Minimized Energy
-1.63
Molecular Weight
198.050
Molecular Volume
149.89
Molecular Weight
198.173
Molecule Formula
C9H10O5
Num Macro Chains
0
Molecular Formula
C9H10O5
Molecular Formula
C9H10O5
Molecular Formula
C9H10O5
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-0.734
Admet Ext Hepatotoxic
-6.90749
Admet Unknown Alog P98
0
Molecular Surface Area
202.4
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
0.429
Admet Ext Ppb Applicability#Md
10.5126
Fda Maximum Daily Dose (Fdamdd)
0.012
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.752
Admet Ext Ppb Applicability#Mdpvalue
0.729897
Molecular Fractional Polar Surface Area
0.429
Admet Ext Hepatotoxic Applicability#Md
9.17093
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.372895
Quantitative Estimate Of Drug Likeness（Qed）
0.487