ITCMDBv1
IngredientID 19650

Gallocatechin gallate

C22H18O11

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 3Herb: 12Ingredient: 1Reference: 9Target: 12Links: 36
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19650
Core Entity Id
25024
Source Entity Count
1
Preferred Name
Gallocatechin gallate
Name En
Pubchem Id
5276890
Smiles Canonical
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Molecular Formula
C22H18O11
Molecular Weight
458.3750
Inchikey
WMBWREPUVVBILR-GHTZIAJQSA-N
Inchi
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1
Isomeric Smiles
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Cas Id
989-51-5
Ob Score
3.0137
Mol Logp
2.2332
Num H Donors
8
Num H Acceptors
11
Num Rotatable Bonds
3
Drug Likeness
0.2120
Polar Surface Area
197.3600
Molecular Volume
327.2200
Alogp
3.0970

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(-)-Epigallocatechin-3-Gallate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-Gallocatechin Gallate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-epigallocatechin-3-gallate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-epigallocatechin-3-gallate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-epigallocatechin-3-gallate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Epigallocatechin 3-gallate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gallocatechin gallate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gallocatechin gallate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gallocatechin gallate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
gallocatechin gallate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
桑叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
美洲金缕梅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI ZHOU JIN LU MEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virginia Witch Hazel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Gallocatechin gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Gallocatechin gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Gallocatechin-3-o-gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Gallocatechol gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Gallocatechol gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Epigallocatechin gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Epigallocatechin-3-o-gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Epigallocatechin-3-o-gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
0C056HB16M
Role
alias
Source
itcmdb_public
Preferred
No
Name
0C056HB16M
Role
alias
Source
HERB_v2
Preferred
No
Name
5127-64-0
Role
alias
Source
HERB_v2
Preferred
No
Name
5127-64-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
989-51-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
989-51-5
Role
alias
Source
HERB_v2
Preferred
No
Name
EGCG
Role
alias
Source
itcmdb_public
Preferred
No
Name
EGCG
Role
alias
Source
HERB_v2
Preferred
No
Name
Epigallocatechin 3-gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
Epigallocatechin gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epigallocatechin-3-gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epigallocatechin-3-monogallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epigallocatechin-3-monogallate
Role
alias
Source
HERB_v2
Preferred
No
Name
Gallic acid, ester with gallocatechol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gallic acid, ester with gallocatechol
Role
alias
Source
HERB_v2
Preferred
No
Name
Gallocatechin 3-O-gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tea catechin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tea catechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Teavigo
Role
alias
Source
HERB_v2
Preferred
No
Name
Teavigo
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0C056HB16M
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0C056HB16M
Role
alias
Source
HERB_v2
Preferred
No
Name
gallocatechin-3-gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
gallocatechin-3-gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
gallocatechin-3-O-gallate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
儿茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ER CHA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-Epigallocatechin-3-Gallate(-)-Gallocatechin GallateEpigallocatechin 3-gallate桑叶美洲金缕梅MEI ZHOU JIN LU MEIVirginia Witch Hazel(+)-Gallocatechin gallate(+)-Gallocatechin-3-o-gallate(+)-Gallocatechol gallate(-)-Epigallocatechin gallate(-)-Epigallocatechin-3-o-gallate0C056HB16M5127-64-0989-51-5EGCGEpigallocatechin gallateEpigallocatechin-3-gallateEpigallocatechin-3-monogallateGallic acid, ester with gallocatecholGallocatechin 3-O-gallateTea catechinTeavigoUNII-0C056HB16Mgallocatechin-3-gallate1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersinggallocatechin-3-O-gallate儿茶ER CHA8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
989-51-5
Hit
C0047
Herb
HBIN025346HBIN027051
Npass
NPC104983NPC250436
Tcmid
23283241012579730998390226922
Tcmsp
MOL005830MOL006821
Sym Map
SMIT07533SMIT08383SMIT19193
Tcm Id
12177129511622298759917
Pub Chem
527689065064
Tcmbank
TCMBANKIN004480TCMBANKIN055865TCMBANKIN002184
Etcm Ingredient
(-)-epigallocatechin-3-gallategallocatechin gallategallocatechin-3-O-gallate
Itcmdb Generated
ITX-INGREDIENT-009CA677DF06ITX-INGREDIENT-5FE9D9D9F3A9ITX-INGREDIENT-A5B3ACC9EB94ITX-INGREDIENT-F046E0780EE4ITX-INGREDIENT-3FF4FB0C5AD2ITX-INGREDIENT-6E617F03B384

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.29062
Jx
1.67293
Jy
1.77149
Bic
0.59574
Cic
1.75376
Phi
6.09044
Sic
0.65233
Log D
2.908
Sc 0
33
Sc 1
36
Sc 2
54
Type
Other ingredients
Alog P
3.097
Chi 0
24.0242
Chi 1
15.5446
Chi 2
15.1765
In Ch I
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
Mol Wt
458.3750000000002
Pmi X
570.931592.673
Cas Id
989-51-5
Energy
51.0960.62
Sc 3 C
15
Sc 3 P
72
Smiles
c1(O[H])c([H])c(O[C@@]([H])(c2c([H])c(O[H])c(O[H])c(O[H])c2[H])[C@]([H])(OC(c3c([H])c(O[H])c(O[H])c(O[H])c3[H])=O)C4([H])[H])c4c(O[H])c1[H]c1(O[H])c([H])c(O[C@]([H])(c2c([H])c(O[H])c(O[H])c(O[H])c2[H])[C@]([H])(OC(=O)c3c([H])c(O[H])c(O[H])c(O[H])c3[H])C4([H])[H])c4c(O[H])c1[H]
Zagreb
180
37 Flag
37
Chi 3 C
3.02662
Chi 3 P
12.9442
Chi V 0
16.6284
Chi V 1
9.47054
Chi V 2
7.39878
C Count
22
Kappa 1
26.0741
Kappa 2
10.5459
Kappa 3
5.55555
Mol Log P
2.233200000000001
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
108.952
Chi 3 Ch
0
Dipole X
0.704450.87678
Dipole Y
3.584973.61205
Dipole Z
-0.587432.79624
Iac Mean
1.53085
In Ch Ikey
WMBWREPUVVBILR-GHTZIAJQSA-NWMBWREPUVVBILR-WIYYLYMNSA-N
Is Chiral
0
Ob Score
3.01366517855.08755.08711141
Suppress
0
Tcm Name
桑叶美洲金缕梅
Chi V 3 C
1.04189
Chi V 3 P
5.15145
Es Sum D O
12.721
Es Sum T N
0
E Adj Equ
536.307
E Adj Mag
729.528
Hba Count
3
Hbd Count
8
Iac Total
78.0738
Jurs Rasa
0.368070.37163
Jurs Rncg
0.09349
Jurs Rncs
4.908644.92867
Jurs Rpcg
0.19417
Jurs Rpcs
1.21936
Jurs Rpsa
0.628360.63192
Jurs Sasa
622.714631.698
Jurs Tasa
229.208234.763
Jurs Tpsa
393.506396.935
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
117.749122.114
Shadow Xz
55.832563.0752
Shadow Yz
42.731746.0968
Shadow Nu
2.748283.6863
Tcm Name2
MEI ZHOU JIN LU MEI
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/桑叶/structure/gallocatechin gallate.mol2/TCM_database/2003_3d_all/2750.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.700454.6513
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
78.214
Es Sum Ss O
11.284
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.1004
Kappa 2 Am
8.70047
Kappa 3 Am
4.41575
Num Hdonors
8
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.18
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-5.045
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.035
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
-398.578-407.079
Jurs Dpsa 3
147.833149.262
Jurs Fnsa 1
0.820030.8222
Jurs Fnsa 2
-3.16389-3.17229
Jurs Fnsa 3
-0.21906-0.21988
Jurs Fpsa 1
0.177790.17996
Jurs Fpsa 2
0.268480.27177
Jurs Fpsa 3
0.017230.01752
Jurs Pnsa 1
510.646519.388
Jurs Pnsa 2
-1970.2-2003.93
Jurs Pnsa 3
-136.919-138.375
Jurs Ppsa 1
112.068112.31
Jurs Ppsa 3
10.886910.914
Jurs Wnsa 1
317.987328.097
Jurs Wnsa 2
-1226.87-1265.88
Jurs Wnsa 3
-85.2617-87.4115
Jurs Wpsa 1
69.786470.9458
Jurs Wpsa 3
6.796286.87725
Num Pi Bonds
0
Tcm Name En
Morus albaVirginia Witch Hazel
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
201.684
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
8
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.129
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.361
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
8
Admet Alog P98
3.097
Admet Ext Ppb
-2.23699
Drug Likeness
0.212
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
12
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
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
11
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
4.328614.38469
Shadow Xyfrac
0.544220.55966
Shadow Xzfrac
0.609860.70251
Shadow Yzfrac
0.602150.70202
Strain Energy
48.9958.95
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
458.085
Molecular Sasa
621.572
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.859417.1163
Shadow Ylength
12.479213.1094
Shadow Zlength
4.643216.13451
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
4
Isomeric Smiles
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)OC1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Molecular Savol
555.446
Molecule Weight
458.4
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.064778
Admet Solubility
-6.104
Canonical Smiles
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
Herb Alias Names
(-)-Epigallocatechin gallateEGCG989-51-5Epigallocatechin gallateEpigallocatechin 3-gallateTea catechinEpigallocatechin-3-gallateTeavigo(-)-Epigallocatechin-3-o-gallateEpigallocatechin-3-monogallate
Minimized Energy
1.672.1
Molecular Weight
458.080
Molecular Volume
327.22332.7
Molecular Weight
458.372
Num Macro Chains
0
Molecular Formula
C22H18O11
Molecular Formula
C22H18O11
Molecular Formula
C22H18O11
Num Rotatable Bonds
3
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
339.564
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-1.562
Admet Ext Hepatotoxic
-1.79305
Admet Unknown Alog P98
0
Molecular Surface Area
408.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
197.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.546
Admet Ext Ppb Applicability#Md
16.9333
Fda Maximum Daily Dose (Fdamdd)
0.1130.148
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.5878
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.482
Admet Ext Hepatotoxic Applicability#Md
12.0839
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000114
Quantitative Estimate Of Drug Likeness（Qed）
0.212