ITCMDBv1
IngredientID 6258

4-o-beta-d-glucopyranosyl methyl gallate

C14H18O10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6258
Core Entity Id
10138
Source Entity Count
1
Preferred Name
4-o-beta-d-glucopyranosyl methyl gallate
Name En
Pubchem Id
5317705
Smiles Canonical
COC(=O)C1=CC(=C(C(=C1)O)OC2C(C(C(C(O2)CO)O)O)O)O
Molecular Formula
C14H18O10
Molecular Weight
346.2880
Inchikey
JUPHZGHVZWMVHU-QEGBUVANSA-N
Inchi
InChI=1S/C14H18O10/c1-22-13(21)5-2-6(16)12(7(17)3-5)24-14-11(20)10(19)9(18)8(4-15)23-14/h2-3,8-11,14-20H,4H2,1H3/t8-,9-,10+,11-,14+/m1/s1
Isomeric Smiles
COC(=O)C1=CC(=C(C(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Cas Id
Ob Score
17.3576
Mol Logp
-1.9369
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.3380
Polar Surface Area
166.1400
Molecular Volume
258.6200
Alogp
-0.9710

Names

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

Name
4-O-Beta-D-Glucopyranosyl Methyl Gallate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-O-beta-D-Glucopyranosyl methyl gallate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-O-beta-D-Glucopyranosyl methyl gallate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-o-beta-d-glucopyranosyl methyl gallate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-o-beta-d-glucopyranosyl methyl gallate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5-Dihydroxy-4-(beta-D-glucopyranosyloxy)benzoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]benzoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
4-o-beta-d-glucopyranosyl methyl gallate
Role
alias
Source
TCMBank
Preferred
No
Name
4-o-β-d-glucopyranosyl methyl gallate
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSVXX
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL485255
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL485255
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL485255
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-benzoate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoate
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3,5-Dihydroxy-4-(beta-D-glucopyranosyloxy)benzoic acid methyl ester3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzoic acid methyl ester3,5-dihydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]benzoic acid methyl ester4-o-β-d-glucopyranosyl methyl gallateAC1NSVXXCHEMBL485255methyl 3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-benzoatemethyl 3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN010747
Npass
NPC310661
Tcmid
256808681
Tcmsp
MOL004518
Sym Map
SMIT06432SMIT18930
Pub Chem
5317705
Tcmbank
TCMBANKIN049595
Etcm Ingredient
4-O-beta-D-Glucopyranosyl methyl gallate
Itcmdb Generated
ITX-INGREDIENT-75D660CD44D7

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.77205
Jx
2.11624
Jy
2.29693
Bic
0.77646
Cic
0.8129
Phi
5.98167
Sic
0.8227
Log D
-1.695
Sc 0
24
Sc 1
25
Sc 2
36
Alog P
-0.971
Chi 0
18.0161
Chi 1
11.2941
Chi 2
10.2126
In Ch I
InChI=1S/C14H18O10/c1-22-13(21)5-2-6(16)12(7(17)3-5)24-14-11(20)10(19)9(18)8(4-15)23-14/h2-3,8-11,14-20H,4H2,1H3/t8-,9-,10+,11-,14+/m1/s1
Mol Wt
346.2880000000001
Pmi X
153.802
Energy
25.08
Sc 3 C
10
Sc 3 P
48
Smiles
COC(=O)C1=CC(=C(C(=C1)O)OC2C(C(C(C(O2)CO)O)O)O)O
Zagreb
122
Chi 3 C
1.92053
Chi 3 P
9.11018
Chi V 0
12.5648
Chi V 1
6.91204
Chi V 2
5.15033
Kappa 1
20.3136
Kappa 2
8.5895
Kappa 3
4.41145
Mol Log P
-1.936900000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
75.099
Chi 3 Ch
0
Dipole X
-7.18626
Dipole Y
-5.21583
Dipole Z
-0.16449
Iac Mean
1.54515
In Ch Ikey
JUPHZGHVZWMVHU-QEGBUVANSA-N
Is Chiral
0
Ob Score
17.3576129517.35761317.358
Suppress
1
Chi V 3 C
0.71511
Chi V 3 P
3.55327
Es Sum D O
11.393
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
4
Hbd Count
6
Iac Total
64.8964
Jurs Rasa
0.40734
Jurs Rncg
0.1116
Jurs Rncs
4.25707
Jurs Rpcg
0.19846
Jurs Rpcs
1.58182
Jurs Rpsa
0.59265
Jurs Sasa
503.392
Jurs Tasa
205.056
Jurs Tpsa
298.336
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
89.3051
Shadow Xz
54.0162
Shadow Yz
32.7972
Shadow Nu
3.26404
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/3439.mol2
Reference
676
Chi V 3 Ch
0
Dipole Mag
8.88111
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
58.083
Es Sum Ss O
14.691
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.8628
Kappa 2 Am
7.61077
Kappa 3 Am
3.80201
Num Hdonors
6
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.926
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.958
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.806
Es Sum S Ch3
1.119
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-162.84
Jurs Dpsa 3
120.482
Jurs Fnsa 1
0.66174
Jurs Fnsa 2
-2.33347
Jurs Fnsa 3
-0.20856
Jurs Fpsa 1
0.33825
Jurs Fpsa 2
0.49866
Jurs Fpsa 3
0.03078
Jurs Pnsa 1
333.116
Jurs Pnsa 2
-1174.65
Jurs Pnsa 3
-104.984
Jurs Ppsa 1
170.276
Jurs Ppsa 3
15.4986
Jurs Wnsa 1
167.688
Jurs Wnsa 2
-591.309
Jurs Wnsa 3
-52.8481
Jurs Wpsa 1
85.7156
Jurs Wpsa 3
7.80188
Num Pi Bonds
0
Admet Psa 2 D
168.984
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
6
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.663
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.789
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
-0.971
Admet Ext Ppb
-19.2597
Drug Likeness
0.338
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
1
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
10
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
24
Rad Of Gyration
3.15192
Shadow Xyfrac
0.6049
Shadow Xzfrac
0.71392
Shadow Yzfrac
0.7251
Strain Energy
24.83
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
346.09
Molecular Sasa
502.365
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.715
Shadow Ylength
9.39458
Shadow Zlength
4.81457
Admet Bbb Level
4
Isomeric Smiles
COC(=O)C1=CC(=C(C(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Molecular Savol
441.61
Molecule Weight
346.32
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.19825
Admet Solubility
-1.181
Canonical Smiles
COC(=O)C1=CC(=C(C(=C1)O)OC2C(C(C(C(O2)CO)O)O)O)O
Herb Alias Names
CHEMBL485255
Minimized Energy
0.25
Molecular Weight
346.090
Molecular Volume
258.62
Molecular Weight
346.29 g/mol
Num Macro Chains
0
Molecular Formula
C14H18O10
Molecular Formula
C14H18O10
Molecular Formula
C14H18O10
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6432.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-0.496
Admet Ext Hepatotoxic
-7.3592
Admet Unknown Alog P98
0
Molecular Surface Area
329.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
166.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.546
Admet Ext Ppb Applicability#Md
13.6387
Fda Maximum Daily Dose (Fdamdd)
0.004
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
20.2289
Admet Ext Ppb Applicability#Mdpvalue
0.0005
Molecular Fractional Polar Surface Area
0.503
Admet Ext Hepatotoxic Applicability#Md
13.2381
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.338