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Herb: 12Ingredient: 1Target: 9Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17025
- Core Entity Id
- 22094
- Source Entity Count
- 1
- Preferred Name
- Digallate
- Name En
- Pubchem Id
- 341
- Smiles Canonical
- C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O
- Molecular Formula
- C14H10O9
- Molecular Weight
- 321.2170
- Inchikey
- COVFEVWNJUOYRL-UHFFFAOYSA-M
- Inchi
- InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)
- Isomeric Smiles
- C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O
- Cas Id
- 536-08-3
- Ob Score
- 61.8486
- Mol Logp
- 0.5000
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2760
- Polar Surface Area
- 164.7500
- Molecular Volume
- 222.6000
- Alogp
- 1.6810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Digallate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Digallic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Digallate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Digallate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Digallate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Digallic Acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Digallic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Digallic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Digallic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
M-digallic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
M-digallic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
digallate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
digallic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
m-Digallic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
阿拉伯胶金合欢;杧果;芒果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A LA BO JIAO; JIN HE HUAN ;MANG GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gum-arabic Tree;Mango
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-Galloyl gallic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Galloyl gallic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
536-08-3
Role
alias
Source
HERB_v2
Preferred
No
Name
536-08-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NUSQ2
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NUSQ2
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:17866
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:17866
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17866
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:17866
Role
alias
Source
TCMBank
Preferred
No
Name
Digallic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Digallic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Digalloyl ester
Role
alias
Source
SymMap_v2
Preferred
No
Name
Digalloyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Gallate 3-O-gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
Gallate 3-O-gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gallate 3-monogallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gallate 3-monogallate
Role
alias
Source
HERB_v2
Preferred
No
Name
Gallic acid 3-O-gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gallic acid 3-O-gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
Gallic acid 3-O-gallic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Gallic acid 3-O-gallic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gallic acid 3-monogallate
Role
alias
Source
HERB_v2
Preferred
No
Name
Gallic acid 3-monogallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gallic acid 3-monogallic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Gallic acid 3-monogallic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gallic acid, 3-gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gallic acid, 3-gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 59263
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 59263
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27102674
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27102674
Role
alias
Source
itcmdb_public
Preferred
No
Name
digallate
Role
alias
Source
SymMap_v2
Preferred
No
Name
digallate
Role
alias
Source
TCMBank
Preferred
No
Name
m-Digallic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-Digallic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Galloyl gallic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-Galloylgallic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
m-digallicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Digallic AcidM-digallic acid阿拉伯胶金合欢;杧果;芒果A LA BO JIAO; JIN HE HUAN ;MANG GUOGum-arabic Tree;Mango3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate3-Galloyl gallic acid536-08-3AC1NUSQ2CHEBI:17866Digalloyl esterGallate 3-O-gallateGallate 3-monogallateGallic acid 3-O-gallateGallic acid 3-O-gallic acidGallic acid 3-monogallateGallic acid 3-monogallic acidGallic acid, 3-gallateNSC 59263Q27102674m-Galloyl gallic acidm-Galloylgallic acidm-digallicacid
Cross References
Trusted external identifiers retained for this final record.
Cas
536-08-3
Herb
HBIN023772HBIN023773HBIN034602
Npass
NPC134975NPC184977NPC215727
Tcmid
24624309135509
Tcmsp
MOL000569
Sym Map
SMIT02215SMIT03133
Tcm Id
4921
Pub Chem
34154711004
Tcmbank
TCMBANKIN008046TCMBANKIN026632TCMBANKIN057864TCMBANKIN058059
Etcm Ingredient
Digallic Aciddigallate
Itcmdb Generated
ITX-INGREDIENT-2957342876AFITX-INGREDIENT-603E95F639FDITX-INGREDIENT-C00329386C4AITX-INGREDIENT-ED4346D2DA5A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.03379
Jx
2.27501
Jy
2.42881
Bic
0.60675
Cic
1.48976
Phi
4.63265
Sic
0.67066
Log D
-0.36-0.561
Sc 0
23
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
1.681
Chi 0
17.309
Chi 1
10.7013
Chi 2
10.3301
In Ch I
InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1
Mol Wt
321.217322.225
Pmi X
156.881157.382
Cas Id
536-08-3
Energy
32.3732.39
Sc 3 C
10
Sc 3 P
44
Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC1=C(C=C(C(=C1O)[O-])O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)Oc1([H])c(C(=O)Oc2c(O[H])c(O[H])c([H])c(C(=O)O[H])c2[H])c([H])c(O[H])c(O[H])c1O[H]c1([H])c(C(O[H])=O)c([H])c(O[H])c(O[H])c1OC(=O)c2c([H])c(O[H])c(O[H])c(O[H])c2[H]
Zagreb
118
37 Flag
37
Chi 3 C
2.16104
Chi 3 P
8.48745
Chi V 0
11.2174
Chi V 1
5.96753
Chi V 2
4.39989
C Count
14
Kappa 1
19.3264
Kappa 2
7.92
Kappa 3
4.54545
Mol Log P
0.51.132
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
72.592
Chi 3 Ch
0
Dipole X
-0.465125.11783
Dipole Y
-3.4932-6.18112
Dipole Z
0.00020.00201
Iac Mean
1.55798
In Ch Ikey
COVFEVWNJUOYRL-UHFFFAOYSA-MCOVFEVWNJUOYRL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
61.8486180361.849
Suppress
0
Tcm Name
五倍子阿拉伯胶金合欢;杧果;芒果
Chi V 3 C
0.61835
Chi V 3 P
2.80981
Es Sum D O
22.78
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
5
Iac Total
51.4134
Jurs Rasa
0.25970.26075
Jurs Rncg
0.1206
Jurs Rncs
5.71169
Jurs Rpcg
0.21417
Jurs Rpcs
1.965732.01746
Jurs Rpsa
0.739240.74029
Jurs Sasa
497.406498.478
Jurs Tasa
129.458129.7
Jurs Tpsa
367.707369.02
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
87.591787.6911
Shadow Xz
41.705341.7266
Shadow Yz
24.548724.5876
Shadow Nu
4.381284.38719
Tcm Name2
A LA BO JIAO; JIN HE HUAN
;MANG GUO
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/五倍子/3D/Digallic Acid.mol2/TCM_database/2003_3d_all/2287.mol2
Reference
6, 5375
Chi V 3 Ch
0
Dipole Mag
6.196336.19859
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
55.709
Es Sum Ss O
4.736
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.8634
Kappa 2 Am
6.31846
Kappa 3 Am
3.46748
Num Hdonors
56
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.132
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-5.572
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.62
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-352.008-352.596
Jurs Dpsa 3
128.75128.886
Jurs Fnsa 1
0.853670.85384
Jurs Fnsa 2
-2.53478-2.53529
Jurs Fnsa 3
-0.23611-0.23646
Jurs Fpsa 1
0.146150.14632
Jurs Fpsa 2
0.203380.20362
Jurs Fpsa 3
0.022380.02245
Jurs Pnsa 1
424.707425.537
Jurs Pnsa 2
-1261.07-1263.53
Jurs Pnsa 3
-117.615-117.693
Jurs Ppsa 1
72.699472.9409
Jurs Ppsa 3
11.134711.1929
Jurs Wnsa 1
211.252212.121
Jurs Wnsa 2
-627.262-629.842
Jurs Wnsa 3
-58.5027-58.6675
Jurs Wpsa 1
36.161136.3594
Jurs Wpsa 3
5.538465.57939
Num Pi Bonds
0
Tcm Name En
Gum-arabic Tree;MangoMelaphis Chinensis
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
168.424
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
6
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
9
Num H Donors
6
Admet Alog P98
1.681
Admet Ext Ppb
-1.90451
Drug Likeness
0.2760.307
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
0
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
8
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
3.679293.77059
Shadow Xyfrac
0.644340.64492
Shadow Xzfrac
0.82222
Shadow Yzfrac
0.79227
Strain Energy
32.9432.96
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
322.032
Molecular Sasa
471.519
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.911214.9174
Shadow Ylength
9.112729.11867
Shadow Zlength
3.400223.40338
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC1=C(C=C(C(=C1O)[O-])O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O
Molecular Savol
424.254
Molecule Weight
322.24
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.06497
Admet Solubility
-3.17
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC1=C(C=C(C(=C1O)[O-])O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O
Herb Alias Names
CHEBI:17866Gallate 3-monogallateGallate 3-O-gallateGallic acid 3-O-gallateGallic acid 3-O-gallic acidGallic acid 3-monogallic acid3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoateQ27102674
Minimized Energy
-0.57
Molecular Weight
321.030322.030
Molecular Volume
222.6226.72
Molecular Weight
321.21 g/mol322.22 g/mol322.224
Molecule Formula
C14H10O9
Num Macro Chains
0
Molecular Formula
C14H10O9C14H9O9-
Molecular Formula
C14H10O9C14H9O9-
Molecular Formula
C14H10O9C14H9O9-
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
289.37
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.151
Admet Ext Hepatotoxic
5.50443
Admet Unknown Alog P98
0
Molecular Surface Area
293.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
164.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.613
Admet Ext Ppb Applicability#Md
11.4142
Fda Maximum Daily Dose (Fdamdd)
0.011
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.5718
Admet Ext Ppb Applicability#Mdpvalue
0.284254
Molecular Fractional Polar Surface Area
0.561
Admet Ext Hepatotoxic Applicability#Md
9.08472
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.41471
Quantitative Estimate Of Drug Likeness（Qed）
0.276