ITCMDBv1
IngredientID 19648

Gallocatechin

C15H14O7

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

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19648
Core Entity Id
25022
Source Entity Count
1
Preferred Name
Gallocatechin
Name En
Pubchem Id
65084
Smiles Canonical
Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2
Molecular Formula
C15H14O7
Molecular Weight
306.2700
Inchikey
XMOCLSLCDHWDHP-SWLSCSKDSA-N
Inchi
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1
Isomeric Smiles
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
Cas Id
1617-55-6
Ob Score
2.2560
Mol Logp
1.2517
Num H Donors
6
Num H Acceptors
7
Num Rotatable Bonds
1
Drug Likeness
0.4370
Polar Surface Area
130.6100
Molecular Volume
224.3200
Alogp
1.7790

Names

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

Name
(+) -Gallo-Catechol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gallocatechin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+) -Gallo-Catechol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+) -gallo-catechol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+) -gallo-catechol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-Gallocatechin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-GALLOCATECHIN
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gallocatechin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gallocatechin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gallocatechin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
儿茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
小果野蕉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
庵摩勒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AN MO LE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIAO GUO YE JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Acuminate Banana
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
ER CHA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Emblic Leafflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Gallocatechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Gallocatechin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-gallocatechol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2alpha-(3,4,5-Trihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S)-gallocatechin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S)-gallocatechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
1617-55-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
1617-55-6
Role
alias
Source
HERB_v2
Preferred
No
Name
970-73-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
970-73-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Gallocatechol
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-HEJ6575V1X
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-HEJ6575V1X
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Gallocatechin
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Gallocatechin
Role
alias
Source
itcmdb_public
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.

(+) -Gallo-Catechol(+)-Gallocatechin(-)-GALLOCATECHIN儿茶小果野蕉庵摩勒AN MO LEXIAO GUO YE JIAOAcuminate BananaER CHAEmblic Leafflower(+)-gallocatechol(2R)-2alpha-(3,4,5-Trihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol(2R,3S)-gallocatechin1617-55-6970-73-0GallocatecholUNII-HEJ6575V1Xd-Gallocatechin8.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
1617-55-6970-73-0
Hit
C0091
Herb
HBIN027045HBIN027054
Npass
NPC17308NPC268342
Tcmid
231902374980978098
Tcmsp
MOL002249
Sym Map
SMIT00493SMIT18430
Tcm Id
129499837
Pub Chem
65084
Tcmbank
TCMBANKIN012039TCMBANKIN014246TCMBANKIN039970
Etcm Ingredient
(+)-Gallocatechin(-)-GALLOCATECHINgallocatechin
Itcmdb Generated
ITX-INGREDIENT-1E81748CF37FITX-INGREDIENT-5565F20BB4FFITX-INGREDIENT-5A9A64322CDBITX-INGREDIENT-9957C46FC747ITX-INGREDIENT-9B7BB8CAC522ITX-INGREDIENT-A11D3E183FE3

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.261043.29062
Jx
1.672931.95083
Jy
1.771492.05344
Bic
0.595740.66458
Cic
1.198381.75376
Phi
3.709466.09044
Sic
0.652330.73126
Log D
1.5912.908
Sc 0
2233
Sc 1
2436
Sc 2
3654
Type
Other ingredients
Alog P
1.7793.097
Chi 0
16.016124.0242
Chi 1
10.363115.5446
Chi 2
10.135515.1765
In Ch I
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1
Mol Wt
306.27
Pmi X
129.253592.67
Cas Id
1617-55-6
Energy
34.5551.08
Sc 3 C
1015
Sc 3 P
4872
Smiles
c12c(O[C@]([H])(c3c([H])c(O[H])c(O[H])c(O[H])c3[H])[C@](O[H])([H])C1([H])[H])c([H])c(O[H])c([H])c2O[H]
Zagreb
120180
37 Flag
37
Chi 3 C
2.029433.02662
Chi 3 P
12.94428.51514
Chi V 0
11.262716.6284
Chi V 1
6.509279.47054
Chi V 2
5.159277.39878
C Count
1522
Kappa 1
16.843826.0741
Kappa 2
10.54596.48148
Kappa 3
3.298615.55555
Mol Log P
1.251700000000001
N Count
0
O Count
117
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
108.95274.546
Chi 3 Ch
0
Dipole X
-0.050410.70482
Dipole Y
-0.582113.58376
Dipole Z
-0.658710.58962
Iac Mean
1.515541.53085
In Ch Ikey
XMOCLSLCDHWDHP-SWLSCSKDSA-N
Is Chiral
0
Ob Score
2.2562.256233275
Suppress
0
Tcm Name
儿茶小果野蕉庵摩勒
Chi V 3 C
0.741071.04189
Chi V 3 P
3.60745.15145
Es Sum D O
012.721
Es Sum T N
0
E Adj Equ
313.093536.307
E Adj Mag
444.235729.528
Hba Count
13
Hbd Count
68
Iac Total
54.559578.0738
Jurs Rasa
0.369640.39878
Jurs Rncg
0.093490.15114
Jurs Rncs
4.868575.44131
Jurs Rpcg
0.163270.19417
Jurs Rpcs
1.104181.40696
Jurs Rpsa
0.601210.63035
Jurs Sasa
465.144629.875
Jurs Tasa
185.492232.831
Jurs Tpsa
279.651397.043
Num Atoms
2233
Num Bonds
2436
Num Rings
34
Shadow Xy
122.10882.0338
Shadow Xz
41.670555.8461
Shadow Yz
26.832842.7049
Shadow Nu
3.260093.68508
Tcm Name2
AN MO LEXIAO GUO YE JIAO
V Adj Equ
225.723382.52
V Adj Mag
268.078444.235
Mol2 Path
/TCM_database/2007_3d_all/08098.mol2/TCM_database/2007_3d_all/08099.mol2/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/儿茶/Strucrure/gallocatechin.mol2
Reference
39136, 2536, 3094, 4329
Chi V 3 Ch
0
Dipole Mag
0.88053.6997
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
57.92778.214
Es Sum Ss O
11.2845.567
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.07123.1004
Kappa 2 Am
5.414918.70047
Kappa 3 Am
2.655934.41575
Num Hdonors
6
Num Chains
117
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
34
Num Rings7
0
Num Rings8
0
Es Count D O
01
Es Count T N
0
Es Sum Aa Ch
4.7726.18
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.343-5.045
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.0350
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
-281.101-399.942
Jurs Dpsa 3
108.586149.318
Jurs Fnsa 1
0.802160.81747
Jurs Fnsa 2
-2.06789-3.15403
Jurs Fnsa 3
-0.21908-0.21954
Jurs Fpsa 1
0.182520.19783
Jurs Fpsa 2
0.15980.27563
Jurs Fpsa 3
0.013910.01798
Jurs Pnsa 1
373.122514.908
Jurs Pnsa 2
-1986.64-961.863
Jurs Pnsa 3
-102.115-137.99
Jurs Ppsa 1
114.96692.0215
Jurs Ppsa 3
11.32776.47078
Jurs Wnsa 1
173.555324.328
Jurs Wnsa 2
-1251.34-447.405
Jurs Wnsa 3
-47.4982-86.9167
Jurs Wpsa 1
42.803272.4145
Jurs Wpsa 3
3.009847.13504
Num Pi Bonds
0
Tcm Name En
Acuminate BananaER CHAEmblic Leafflower
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
133.823201.684
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
68
Es Count Ss O
12
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.1290.063
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.989-2.361
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
117
Num H Donors
68
Admet Alog P98
1.7793.097
Admet Ext Ppb
-2.23699-4.51414
Drug Likeness
0.437
Es Count Aa Ch
46
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
128
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
01
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
7
Num Fragments
1
Num Hydrogens
1418
Num Ring Bonds
1723
Organic Count
2233
Rad Of Gyration
3.005414.38459
Shadow Xyfrac
0.544220.68708
Shadow Xzfrac
0.702510.72532
Shadow Yzfrac
0.701380.73268
Strain Energy
33.1949.63
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
306.074458.085
Molecular Sasa
461.619621.572
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.685517.1156
Shadow Ylength
13.10928.72404
Shadow Zlength
4.197894.64454
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
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)O
Molecular Savol
410.11555.446
Molecule Weight
306.29
Num Atom Classes
1927
Num Bridge Bonds
0
Num H Acceptors
117
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.064778-0.538639
Admet Solubility
-2.571-6.104
Canonical Smiles
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
Herb Alias Names
(+)-Gallocatechin970-73-0Gallocatechol(+)-gallocatechold-Gallocatechin1617-55-6(2R,3S)-gallocatechinUNII-HEJ6575V1X(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Minimized Energy
1.361.45
Molecular Weight
306.070458.080
Molecular Volume
224.32332.7
Molecular Weight
306.267458.372
Molecule Formula
C15H14O7
Num Macro Chains
0
Molecular Formula
C15H14O7C22H18O11
Molecular Formula
C15H14O7
Molecular Formula
C15H14O7
Num Rotatable Bonds
1
Num Aromatic Bonds
1218
Num Aromatic Rings
23
Num Explicit Atoms
2233
Num Explicit Bonds
2436
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
23
Num Rotatable Bonds
14
Molecular Polar Sasa
235.691339.564
Num Bridge Head Atoms
0
Num Chain Assemblies
107
Num Meso Stereo Atoms
0
Molecular Solubility
-0.944-1.562
Admet Ext Hepatotoxic
-0.511581-1.79305
Admet Unknown Alog P98
0
Molecular Surface Area
277.08408.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
68
Num Pseudo Stereo Atoms
0
Admet Absorption Level
13
Admet Solubility Level
13
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
117
Molecular Polar Surface Area
130.61197.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.510.546
Admet Ext Ppb Applicability#Md
12.375416.9333
Fda Maximum Daily Dose (Fdamdd)
0.1610.2560.288
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.561219.5878
Admet Ext Ppb Applicability#Mdpvalue
00.037708
Molecular Fractional Polar Surface Area
0.4710.482
Admet Ext Hepatotoxic Applicability#Md
10.719512.0839
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0001140.014549
Quantitative Estimate Of Drug Likeness（Qed）
0.2120.437