ITCMDBv1
IngredientID 2545

[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl] 3,4,5-trihydroxybenzoate

C27H24O18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2545
Core Entity Id
6016
Source Entity Count
1
Preferred Name
[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl] 3,4,5-trihydroxybenzoate
Name En
Pubchem Id
11969003
Smiles Canonical
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O
Molecular Formula
C27H24O18
Molecular Weight
636.4710
Inchikey
RNKMOGIPOMVCHO-SVHODSNWSA-N
Inchi
InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27-/m1/s1
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O
Cas Id
Ob Score
3.0137
Mol Logp
-0.2769
Num H Donors
11
Num H Acceptors
18
Num Rotatable Bonds
7
Drug Likeness
0.0900
Polar Surface Area
310.6600
Molecular Volume
451.3800
Alogp
1.4380

Names

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

Name
[(2R,3R,4S,5R,6R)-3,5-Dihydroxy-2-(3,4,5-Trihydroxybenzoyl)Oxy-6-[(3,4,5-Trihydroxybenzoyl)Oxymethyl]Oxan-4-Yl] 3,4,5-Trihydroxybenzoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(2R,3R,4S,5R,6R)-3,5-Dihydroxy-2-(3,4,5-Trihydroxybenzoyl)Oxy-6-[(3,4,5-Trihydroxybenzoyl)Oxymethyl]Oxan-4-Yl] 3,4,5-Trihydroxybenzoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl] 3,4,5-trihydroxybenzoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl] 3,4,5-trihydroxybenzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(2r,3r,4s,5r,6r)-3,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl] 3,4,5-trihydroxybenzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,6-Trigalloyl-a-D-glucose (TGG)
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6-Trigalloyl-a-D-glucose (TGG)
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-4-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-6-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-4-tetrahydropyranyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-4-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)carbonyloxy-6-[(3,4,5-trihydroxyphenyl)carbonyloxymethyl]oxan-4-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,6-Trigalloyl-Beta-Glucose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,3,6-Trigalloyl-beta-glucose
Role
preferred
Source
ETCM_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

1,3,6-Trigalloyl-a-D-glucose (TGG)3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-4-yl] ester3,4,5-trihydroxybenzoic acid [(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-6-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-4-tetrahydropyranyl] ester[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-4-yl] 3,4,5-trihydroxybenzoate[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)carbonyloxy-6-[(3,4,5-trihydroxyphenyl)carbonyloxymethyl]oxan-4-yl] 3,4,5-trihydroxybenzoate1,3,6-Trigalloyl-Beta-Glucose

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006429
Tcmsp
MOL002250
Sym Map
SMIT04529
Pub Chem
11969003
Tcmbank
TCMBANKIN030209TCMBANKIN013524
Etcm Ingredient
1,3,6-Trigalloyl-beta-glucose
Itcmdb Generated
ITX-INGREDIENT-6C386BBE73E7ITX-INGREDIENT-BB72F5968A88

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.56811
Jx
1.50377
Jy
1.62404
Bic
0.60405
Cic
1.92374
Phi
10.2592
Sic
0.6497
Log D
0.258
Sc 0
45
Sc 1
48
Sc 2
71
Type
Other ingredients
Alog P
1.438
Chi 0
33.3252
Chi 1
21.0812
Chi 2
20.2541
In Ch I
InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27-/m1/s1
Mol Wt
636.4710000000005
Pmi X
1308.34
Energy
73.9
Sc 3 C
20
Sc 3 P
93
Smiles
c1(O[H])c(O[H])c([H])c(C(=O)OC([H])([H])[C@@]2([H])O[C@]([H])(OC(c3c([H])c(O[H])c(O[H])c(O[H])c3[H])=O)[C@]([H])(O[H])[C@@]([H])(OC(=O)c4c([H])c(O[H])c(O[H])c(O[H])c4[H])[C@]2([H])O[H])c([H])c1O[H]
Zagreb
238
Chi 3 C
4.05298
Chi 3 P
17.6014
Chi V 0
22.335
Chi V 1
12.4408
Chi V 2
9.48711
Kappa 1
37.8125
Kappa 2
16.1389
Kappa 3
8.97398
Mol Log P
-0.2769000000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
139.142
Chi 3 Ch
0
Dipole X
-2.31496
Dipole Y
-3.1699
Dipole Z
-1.9692
Iac Mean
1.56534
In Ch Ikey
RNKMOGIPOMVCHO-SVHODSNWSA-N
Is Chiral
0
Ob Score
3.0137206923.0137213.014
Suppress
0
Tcm Name
诃子
Chi V 3 C
1.33248
Chi V 3 P
6.40305
Es Sum D O
38.065
Es Sum T N
0
E Adj Equ
769.281
E Adj Mag
1015.26
Hba Count
7
Hbd Count
11
Iac Total
108.008
Jurs Rasa
0.29838
Jurs Rncg
0.06353
Jurs Rncs
1.66116
Jurs Rpcg
0.10429
Jurs Rpcs
0.80611
Jurs Rpsa
0.70161
Jurs Sasa
866.104
Jurs Tasa
258.433
Jurs Tpsa
607.671
Num Atoms
45
Num Bonds
48
Num Rings
4
Shadow Xy
166.568
Shadow Xz
72.2856
Shadow Yz
56.6217
Shadow Nu
4.36704
Tcm Name2
HE ZI
V Adj Equ
557.442
V Adj Mag
632.156
Mol2 Path
/TCM_database/2003_3d_all/8541.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.39146
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
108.363
Es Sum Ss O
20.572
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
33.9529
Kappa 2 Am
13.5972
Kappa 3 Am
7.32018
Num Hdonors
11
Num Chains
17
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
4.199
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-9.938
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-4.019
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
-550.67
Jurs Dpsa 3
225.971
Jurs Fnsa 1
0.8179
Jurs Fnsa 2
-4.98733
Jurs Fnsa 3
-0.23576
Jurs Fpsa 1
0.18209
Jurs Fpsa 2
0.51562
Jurs Fpsa 3
0.02515
Jurs Pnsa 1
708.387
Jurs Pnsa 2
-4319.54
Jurs Pnsa 3
-204.187
Jurs Ppsa 1
157.717
Jurs Ppsa 3
21.784
Jurs Wnsa 1
613.537
Jurs Wnsa 2
-3741.17
Jurs Wnsa 3
-176.847
Jurs Wpsa 1
136.599
Jurs Wpsa 3
18.8672
Num Pi Bonds
0
Tcm Name En
Medicine Terminalia
Admet Psa 2 D
316.593
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
11
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.918
Es Sum Ss Nh2
0
Es Sum Sss Ch
-10.161
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
18
Num H Donors
11
Admet Alog P98
1.438
Admet Ext Ppb
-9.52864
Drug Likeness
0.09
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
3
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
18
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
24
Organic Count
45
Rad Of Gyration
5.95295
Shadow Xyfrac
0.46187
Shadow Xzfrac
0.68555
Shadow Yzfrac
0.68564
Strain Energy
60.68
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
636.096
Molecular Sasa
795.721
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
21.4584
Shadow Ylength
16.8063
Shadow Zlength
4.91372
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O
Molecular Savol
710.597
Molecule Weight
636.51
Num Atom Classes
36
Num Bridge Bonds
0
Num H Acceptors
18
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.51432
Admet Solubility
-10.113
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O
Herb Alias Names
1,3,6-Trigalloyl-a-D-glucose (TGG)
Minimized Energy
13.22
Molecular Weight
636.100
Molecular Volume
451.38
Molecular Weight
636.51
Num Macro Chains
0
Molecular Formula
C27H24O18
Molecular Formula
C27H24O18
Molecular Formula
C27H24O18
Num Rotatable Bonds
7
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
45
Num Explicit Bonds
48
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
10
Molecular Polar Sasa
511.809
Num Bridge Head Atoms
0
Num Chain Assemblies
14
Num Meso Stereo Atoms
0
Molecular Solubility
-1.513
Admet Ext Hepatotoxic
0.449662
Admet Unknown Alog P98
0
Molecular Surface Area
568.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
11
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
0
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
18
Molecular Polar Surface Area
310.66
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.643
Admet Ext Ppb Applicability#Md
15.3361
Fda Maximum Daily Dose (Fdamdd)
0.003
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
24.9518
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.545
Admet Ext Hepatotoxic Applicability#Md
10.5758
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.021855
Quantitative Estimate Of Drug Likeness（Qed）
0.090