ITCMDBv1
IngredientID 37882

1,2,3-tri-o-galloyl-beta-d-glucose

C27H24O18

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Herb: 8Ingredient: 1Target: 8Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37882
Core Entity Id
60010
Source Entity Count
1
Preferred Name
1,2,3-tri-o-galloyl-beta-d-glucose
Name En
Pubchem Id
5322038
Smiles Canonical
C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O
Molecular Formula
C27H24O18
Molecular Weight
636.4710
Inchikey
MACFXELYCBWKGT-VFTFQOQOSA-N
Inchi
InChI=1S/C27H24O18/c28-7-17-21(38)22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)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)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)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
310.6500
Molecular Volume
448.6400
Alogp
1.4380

Names

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

Name
1,2,3-Tri-O-Galloyl-Beta-D-Glucose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2,3-Tri-O-galloyl-beta-D-glucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,3-Tri-O-galloyl-beta-D-glucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2,3-tri-o-galloyl-beta-d-glucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2,3-tri-o-galloyl-beta-d-glucose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3R,4S,5R,6S)-3-HYDROXY-2-(HYDROXYMETHYL)-5,6-BIS(3,4,5-TRIHYDROXYBENZOYLOXY)OXAN-4-YL 3,4,5-TRIHYDROXYBENZOATE
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,3-tri-O-Galloyl-beta-4C1-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3-tri-O-Galloyl-beta-4C1-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3-tri-o-galloyl-beta-d-glucose
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,3-tri-o-galloyl-β-d-glucose
Role
alias
Source
TCMBank
Preferred
No
Name
84415-91-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
84415-91-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NT146
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL5278137
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5278137
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201345780
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201345780
Role
alias
Source
HERB_v2
Preferred
No
Name
Galloyl 2-O,3-O-digalloyl-beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-6716368229
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-021-804-759
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00385134-01![(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL5664995
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5664995
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL5664995
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC77269615
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3-Tri-O-Galloyl-D-Glucose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2,3-tri-O-galloyl-β-D-glucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2,3-tri-o-galloyl-d-glucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2,3-trigalloylglucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1, 2, 3-tri-o-galloyl-d-glucose
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,3-tri-O-galloyl--d-glucose
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4S,5R,6S)-3-HYDROXY-2-(HYDROXYMETHYL)-5,6-BIS(3,4,5-TRIHYDROXYBENZOYLOXY)OXAN-4-YL 3,4,5-TRIHYDROXYBENZOATE1,2,3-tri-O-Galloyl-beta-4C1-glucose1,2,3-tri-o-galloyl-β-d-glucose84415-91-8AC1NT146CHEMBL5278137DTXSID201345780Galloyl 2-O,3-O-digalloyl-beta-D-glucopyranosideMCULE-6716368229MolPort-021-804-759NCGC00385134-01![(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoateSCHEMBL5664995ZINC77269615[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate1,2,3-Tri-O-Galloyl-D-Glucose1,2,3-trigalloylglucose1, 2, 3-tri-o-galloyl-d-glucose1,2,3-tri-O-galloyl--d-glucose

Cross References

Trusted external identifiers retained for this final record.

Cas
84415-91-8
Herb
HBIN000626HBIN000616HBIN000627
Npass
NPC124639
Tcmid
216253210723444
Tcmsp
MOL003628MOL005469MOL010708
Sym Map
SMIT05668SMIT07221SMIT19511SMIT02535SMIT02685
Tcm Id
96119659
Pub Chem
532203813270010
Tcmbank
TCMBANKIN049986TCMBANKIN011979TCMBANKIN031512
Etcm Ingredient
1,2,3-Tri-O-galloyl-beta-D-glucose1,2,3-tri-O-galloyl-β-D-glucose
Itcmdb Generated
ITX-INGREDIENT-5E08339AC567ITX-INGREDIENT-22DDEA71C46B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.55133
Jx
1.64016
Jy
1.77087
Bic
0.60121
Cic
1.94051
Phi
10.2592
Sic
0.64665
Log D
-0.322
Sc 0
45
Sc 1
48
Sc 2
71
Type
Other ingredients
Alog P
1.438
Chi 0
33.3252
Chi 1
21.1192
Chi 2
20.1254
In Ch I
InChI=1S/C27H24O18/c28-7-17-21(38)22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1
Mol Wt
636.4710000000005
Pmi X
906.207
Energy
78.77
Sc 3 C
20
Sc 3 P
94
Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O
Zagreb
238
Chi 3 C
3.99661
Chi 3 P
17.5135
Chi V 0
22.335
Chi V 1
12.4458
Chi V 2
9.45056
Kappa 1
37.8125
Kappa 2
16.1389
Kappa 3
8.78406
Mol Log P
-0.2768999999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
139.142
Chi 3 Ch
0
Dipole X
4.32609
Dipole Y
-6.21205
Dipole Z
2.47869
Iac Mean
1.56534
In Ch Ikey
MACFXELYCBWKGT-VFTFQOQOSA-N
Is Chiral
0
Ob Score
3.0137206923.0137213.014
Suppress
1
Chi V 3 C
1.32498
Chi V 3 P
6.42401
Es Sum D O
38.991
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
0.30707
Jurs Rncg
0.06454
Jurs Rncs
2.71089
Jurs Rpcg
0.10425
Jurs Rpcs
0.73019
Jurs Rpsa
0.69292
Jurs Sasa
815.642
Jurs Tasa
250.463
Jurs Tpsa
565.179
Num Atoms
45
Num Bonds
48
Num Rings
4
Shadow Xy
163.51
Shadow Xz
71.4245
Shadow Yz
55.7314
Shadow Nu
3.96243
V Adj Equ
557.442
V Adj Mag
632.156
Mol2 Path
/TCM_database/2003_3d_all/8539.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
7.96546
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
108.098
Es Sum Ss O
21.097
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
33.9529
Kappa 2 Am
13.5972
Kappa 3 Am
7.15854
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
3.971
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-10.516
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-4.3
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
-490.064
Jurs Dpsa 3
213.316
Jurs Fnsa 1
0.80041
Jurs Fnsa 2
-4.8805
Jurs Fnsa 3
-0.23603
Jurs Fpsa 1
0.19958
Jurs Fpsa 2
0.5654
Jurs Fpsa 3
0.0255
Jurs Pnsa 1
652.853
Jurs Pnsa 2
-3980.73
Jurs Pnsa 3
-192.515
Jurs Ppsa 1
162.789
Jurs Ppsa 3
20.8011
Jurs Wnsa 1
532.494
Jurs Wnsa 2
-3246.85
Jurs Wnsa 3
-157.023
Jurs Wpsa 1
132.777
Jurs Wpsa 3
16.9662
Num Pi Bonds
0
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
-1.009
Es Sum Ss Nh2
0
Es Sum Sss Ch
-10.17
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
-11.0797
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
5.50347
Shadow Xyfrac
0.52074
Shadow Xzfrac
0.67662
Shadow Yzfrac
0.70329
Strain Energy
66.55
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
20.4518
Shadow Ylength
15.353
Shadow Zlength
5.16141
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)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
-10.395
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O
Herb Alias Names
84415-91-8[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoateSCHEMBL5664995CHEMBL5278137DTXSID2013457801,2,3-tri-O-Galloyl-beta-4C1-glucose
Minimized Energy
12.22
Molecular Weight
636.100
Molecular Volume
448.64
Molecular Weight
636.5 g/mol
Molecule Formula
C27H24O18
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
Link Ingredient Id
5668.0
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
-1.327
Admet Ext Hepatotoxic
2.86741
Admet Unknown Alog P98
0
Molecular Surface Area
568.97
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
310.65
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.643
Admet Ext Ppb Applicability#Md
14.6572
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
4e-06
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