ITCMDBv1
IngredientID 46572

1,2,6-Tri-O-Galloyl-Beta-D-Glucopyranoside

C27H24O18

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Herb: 3Ingredient: 1Target: 12Links: 23
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
46572
Core Entity Id
89583
Source Entity Count
1
Preferred Name
1,2,6-Tri-O-Galloyl-Beta-D-Glucopyranoside
Name En
Pubchem Id
440308
Smiles Canonical
O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
Molecular Formula
C27H24O18
Molecular Weight
636.4710
Inchikey
LLENXGNWVNSBQG-VFTFQOQOSA-N
Inchi
InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)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)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
Cas Id
Ob Score
17.7260
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
454.8100
Alogp
1.4380

Names

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

Name
1,2,6-Tri-O-Galloyl-Beta-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2,6-Tri-O-galloyl beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2,6-Tri-O-galloyl beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,6-tri-o-galloyl-beta-d-glucose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2,6-Tri-O-galloyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,6-Tri-O-galloyl-|A-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,6-Trigalloyl glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,6-Trigalloylglucose
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,6-tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,6-tris-O-galloyl-beta-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O,2-O,6-O-Trigalloyl-beta-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
79886-49-0
Role
alias
Source
HERB_v2
Preferred
No
Name
A-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27395
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL447974
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,2,6-Tri-O-galloyl beta-D-glucopyranoside1,2,6-tri-o-galloyl-beta-d-glucose1,2,6-Tri-O-galloyl-1,2,6-Tri-O-galloyl-|A-D-glucose1,2,6-Trigalloyl glucose1,2,6-Trigalloylglucose1,2,6-tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose1,2,6-tris-O-galloyl-beta-D-glucose1-O,2-O,6-O-Trigalloyl-beta-D-glucose79886-49-0A-D-glucoseCHEBI:27395CHEMBL447974

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN000689
Npass
NPC44260
Tcmid
2404121626238073210840760
Tcmsp
MOL005851MOL005852MOL006848MOL010718
Sym Map
SMIT02465SMIT02659SMIT07550SMIT07551SMIT18000SMIT19512
Tcm Id
9657
Pub Chem
440308
Tcmbank
TCMBANKIN022226
Etcm Ingredient
1,2,6-Tri-O-galloyl beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-11A899F6F16EITX-INGREDIENT-A338FF513DFC

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.56811
Jx
1.50054
Jy
1.62096
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
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)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)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
636.4710000000006
Pmi X
810.999
Energy
52.69
Sc 3 C
20
Sc 3 P
93
Smiles
c1(O[H])c(O[H])c([H])c(C(=O)OC([H])([H])[C@]([H])([C@]([H])([C@@]([H])([C@@]([H])(OC(=O)c2c([H])c(O[H])c(O[H])c(O[H])c2[H])[C@]3([H])OC(=O)c4c([H])c(O[H])c(O[H])c(O[H])c4[H])O[H])O[H])O3)c([H])c1O[H]
Zagreb
238
37 Flag
37
Chi 3 C
4.05298
Chi 3 P
17.6174
Chi V 0
22.335
Chi V 1
12.4408
Chi V 2
9.48711
C Count
27
Kappa 1
37.8125
Kappa 2
16.1389
Kappa 3
8.97398
Mol Log P
-0.2769000000000004
N Count
0
O Count
18
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
139.142
Chi 3 Ch
0
Dipole X
0.01213
Dipole Y
-5.56793
Dipole Z
-0.56012
Iac Mean
1.56534
In Ch Ikey
LLENXGNWVNSBQG-VFTFQOQOSA-N
Is Chiral
0
Ob Score
17.726
Suppress
1
Tcm Name
石榴皮
Chi V 3 C
1.33248
Chi V 3 P
6.40575
Es Sum D O
38.126
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
0.30287
Jurs Rncg
0.06354
Jurs Rncs
1.72941
Jurs Rpcg
0.10429
Jurs Rpcs
0.83129
Jurs Rpsa
0.69712
Jurs Sasa
835.718
Jurs Tasa
253.119
Jurs Tpsa
582.598
Num Atoms
45
Num Bonds
48
Num Rings
4
Shadow Xy
167.582
Shadow Xz
74.9109
Shadow Yz
51.3576
Shadow Nu
4.5066
V Adj Equ
557.442
V Adj Mag
632.156
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/石榴皮/structure/3D/1,2,6-Tri-O-galloyl beta-D-glucopyranoside.mol2
Chi V 3 Ch
0
Dipole Mag
5.59604
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
108.174
Es Sum Ss O
20.704
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
4.186
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-9.97
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-4.033
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
-492.751
Jurs Dpsa 3
218.116
Jurs Fnsa 1
0.7948
Jurs Fnsa 2
-4.84645
Jurs Fnsa 3
-0.23317
Jurs Fpsa 1
0.20519
Jurs Fpsa 2
0.58102
Jurs Fpsa 3
0.02782
Jurs Pnsa 1
664.234
Jurs Pnsa 2
-4050.26
Jurs Pnsa 3
-194.86
Jurs Ppsa 1
171.484
Jurs Ppsa 3
23.256
Jurs Wnsa 1
555.112
Jurs Wnsa 2
-3384.87
Jurs Wnsa 3
-162.848
Jurs Wpsa 1
143.312
Jurs Wpsa 3
19.4354
Num Pi Bonds
0
Tcm Name En
Punica granatum
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
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
-0.895
Es Sum Ss Nh2
0
Es Sum Sss Ch
-10.129
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
-10.0647
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
6.50688
Shadow Xyfrac
0.50589
Shadow Xzfrac
0.71266
Shadow Yzfrac
0.6987
Strain Energy
56.22
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
21.7649
Shadow Ylength
15.2197
Shadow Zlength
4.82954
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)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
Molecular Savol
710.597
Num Atom Classes
36
Num Bridge Bonds
0
Num H Acceptors
18
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.12259
Admet Solubility
-10.111
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)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
Herb Alias Names
1,2,6-Trigalloylglucose79886-49-01,2,6-Trigalloyl glucose1,2,6-tris-O-galloyl-beta-D-glucose1-O,2-O,6-O-Trigalloyl-beta-D-glucoseCHEMBL4479741,2,6-tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoseCHEBI:273951,2,6-Tri-O-galloyl-|A-D-glucose
Minimized Energy
-3.53
Molecular Weight
636.100
Molecular Volume
454.81
Molecular Weight
636.469
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
2465.0
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
-1.514
Admet Ext Hepatotoxic
-0.249573
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