IngredientID 38912

1,6-di-o-galloyl-glucose

C20H20O14

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Herb: 4Ingredient: 1Target: 3Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 38912
Core Entity Id: 68780
Source Entity Count: 1
Preferred Name: 1,6-di-o-galloyl-glucose
Name En
Pubchem Id: 440221
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)O)O
Molecular Formula: C20H20O14
Molecular Weight: 484.3660
Inchikey: LYGRISUQIZNHGM-IVABAYMNSA-N
Inchi: InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/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)O)O
Cas Id
Ob Score: 2.9919
Mol Logp: -1.2584
Num H Donors: 9
Num H Acceptors: 14
Num Rotatable Bonds: 5
Drug Likeness: 0.1780
Polar Surface Area: 243.8900
Molecular Volume: 347.1100
Alogp: 0.1210

Names

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

Name

1,6-Di-O-Galloyl-Glucose

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1,6-Di-O-galloyl-glucose

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

1,6-Di-O-galloyl-β-glucose

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1,6-di-o-galloyl-beta-d-glucose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1,6-di-o-galloyl-beta-d-glucose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1,6-di-o-galloyl-glucose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1,6-di-o-galloyl-glucose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

大黄

Role

TCM_name

Source

TCMBank

Preferred

Name

DA HUANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Medicinal Rhubarb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-2-yl 3,4,5-trihydroxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-2-yl 3,4,5-trihydroxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

1,6-Di-O-galloyl-beta-D-glucose

Role

alias

Source

HERB_v2

Preferred

Name

1,6-Di-O-galloyl-beta-D-glucose

Role

alias

Source

itcmdb_public

Preferred

Name

1,6-Digalloyl-beta-D-glucose

Role

alias

Source

itcmdb_public

Preferred

Name

1,6-Digalloyl-beta-D-glucose

Role

alias

Source

HERB_v2

Preferred

Name

1,6-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose

Role

alias

Source

HERB_v2

Preferred

Name

1,6-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose

Role

alias

Source

itcmdb_public

Preferred

Name

1,6-bis-O-galloyl-beta-D-glucose

Role

alias

Source

itcmdb_public

Preferred

Name

1,6-bis-O-galloyl-beta-D-glucose

Role

alias

Source

HERB_v2

Preferred

Name

1-O,6-O-Digalloyl-beta-D-glucose

Role

alias

Source

itcmdb_public

Preferred

Name

1-O,6-O-Digalloyl-beta-D-glucose

Role

alias

Source

HERB_v2

Preferred

Name

23363-08-8

Role

alias

Source

HERB_v2

Preferred

Name

23363-08-8

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:15723

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:15723

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL522251

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL522251

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranose, 1,6-bis(3,4,5-trihydroxybenzoate)

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranose, 1,6-bis(3,4,5-trihydroxybenzoate)

Role

alias

Source

itcmdb_public

Preferred

Name

唐古特大黄;掌叶大黄;大黄

Role

TCM_name

Source

TCMBank

Preferred

Name

TANG GU TE DA HUANG;ZHANG YE DA HUANG;DA HUANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Tangut Rhubarb ;Sorrel Rhubarb ;Medicinal Rhubarb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-2-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-2-tetrahydropyranyl] ester

Role

alias

Source

TCMBank

Preferred

Name

ACon1_001593

Role

alias

Source

TCMBank

Preferred

Name

AIDS085621

Role

alias

Source

TCMBank

Preferred

Name

C04101

Role

alias

Source

TCMBank

Preferred

Name

Gallic acid, 21,5-diester with 2-C-(hydroxymethyl)-D-ribose

Role

alias

Source

TCMBank

Preferred

Name

MEGxp0_001021

Role

alias

Source

TCMBank

Preferred

Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-2-yl] 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyphenyl)carbonyloxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1,6-Di-O-galloyl-β-glucose1,6-di-o-galloyl-beta-d-glucose大黄DA HUANGMedicinal Rhubarb(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-2-yl 3,4,5-trihydroxybenzoate1,6-Digalloyl-beta-D-glucose1,6-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose1,6-bis-O-galloyl-beta-D-glucose1-O,6-O-Digalloyl-beta-D-glucose23363-08-8CHEBI:15723CHEMBL522251beta-D-Glucopyranose, 1,6-bis(3,4,5-trihydroxybenzoate)唐古特大黄;掌叶大黄;大黄TANG GU TE DA HUANG;ZHANG YE DA HUANG;DA HUANGTangut Rhubarb ;Sorrel Rhubarb ;Medicinal Rhubarb3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-2-yl] ester3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-2-tetrahydropyranyl] esterACon1_001593AIDS085621C04101Gallic acid, 21,5-diester with 2-C-(hydroxymethyl)-D-riboseMEGxp0_001021[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-2-yl] 3,4,5-trihydroxybenzoate[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyphenyl)carbonyloxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN001884HBIN001886

Npass

NPC92117

Tcmid

5517

Tcmsp

MOL006822MOL006828

Sym Map

SMIT01062SMIT08384

Pub Chem

440221

Tcmbank

TCMBANKIN046271TCMBANKIN051265TCMBANKIN058065

Etcm Ingredient

1,6-Di-O-galloyl-glucose

Itcmdb Generated

ITX-INGREDIENT-18F6BA8652A4ITX-INGREDIENT-7ADB4675D5E9ITX-INGREDIENT-EDFA9C32B8F9

Attributes

Merged source attributes and domain-specific metadata.

3.58688

1.59687

1.72808

Bic

0.657

Cic

1.50057

Phi

7.83617

Sic

0.70504

Log D

-0.356

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

0.121

Chi 0

25.3171

Chi 1

15.8997

Chi 2

15.1912

In Ch I

InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1

Mol Wt

484.3660000000002

Pmi X

705.083

Energy

32.87

Sc 3 C

Sc 3 P

Smiles

c1(O[H])c([H])c(C(=O)OC([H])([H])[C@@]2([H])O[C@@]([H])(OC(=O)c3c([H])c(O[H])c(O[H])c(O[H])c3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])c([H])c(O[H])c1O[H]

Zagreb

178

Chi 3 C

3.04313

Chi 3 P

13.3165

Chi V 0

16.9694

Chi V 1

9.47949

Chi V 2

7.24468

Kappa 1

28.5694

Kappa 2

12.0299

Kappa 3

6.6675

Mol Log P

-1.2584

Sc 3 Ch

Version

v1,v2

Alog P Mr

104.736

Chi 3 Ch

Dipole X

1.18721

Dipole Y

-5.08709

Dipole Z

-0.32474

Iac Mean

1.56636

In Ch Ikey

LYGRISUQIZNHGM-IVABAYMNSA-N

Is Chiral

Ob Score

2.9918857142.9929.724

Suppress

Tcm Name

大黄

Chi V 3 C

1.02998

Chi V 3 P

4.88115

Es Sum D O

24.459

Es Sum T N

E Adj Equ

529.358

E Adj Mag

713.16

Hba Count

Hbd Count

Iac Total

84.5838

Jurs Rasa

0.2871

Jurs Rncg

0.08043

Jurs Rncs

3.22307

Jurs Rpcg

0.13872

Jurs Rpcs

1.00515

Jurs Rpsa

0.71289

Jurs Sasa

686.452

Jurs Tasa

197.085

Jurs Tpsa

489.367

Num Atoms

Num Bonds

Num Rings

Shadow Xy

127.766

Shadow Xz

56.5418

Shadow Yz

45.3829

Shadow Nu

4.1706

Tcm Name2

DA HUANG

V Adj Equ

388.93

V Adj Mag

444.235

Mol2 Path

/TCM_database/2007_3d_all/05518.mol2

Reference

2, 660, 3094, 5021

Chi V 3 Ch

Dipole Mag

5.23387

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

86.894

Es Sum Ss O

15.02

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

25.9144

Kappa 2 Am

10.2812

Kappa 3 Am

5.52706

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

3.084

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-5.892

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-2.394

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-426.087

Jurs Dpsa 3

185.09

Jurs Fnsa 1

0.81035

Jurs Fnsa 2

-3.90394

Jurs Fnsa 3

-0.24439

Jurs Fpsa 1

0.18964

Jurs Fpsa 2

0.40374

Jurs Fpsa 3

0.02524

Jurs Pnsa 1

556.27

Jurs Pnsa 2

-2679.87

Jurs Pnsa 3

-167.761

Jurs Ppsa 1

130.183

Jurs Ppsa 3

17.3289

Jurs Wnsa 1

381.853

Jurs Wnsa 2

-1839.6

Jurs Wnsa 3

-115.16

Jurs Wpsa 1

89.3642

Jurs Wpsa 3

11.8955

Num Pi Bonds

Tcm Name En

Medicinal Rhubarb

Admet Psa 2 D

248.731

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

-0.749

Es Sum Ss Nh2

Es Sum Sss Ch

-9.092

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.121

Admet Ext Ppb

-12.419

Drug Likeness

0.178

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

4.71075

Shadow Xyfrac

0.51942

Shadow Xzfrac

0.75076

Shadow Yzfrac

0.76948

Strain Energy

36.87

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

484.085

Molecular Sasa

635.768

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

17.7228

Shadow Ylength

13.8791

Shadow Zlength

4.24945

Admet Bbb Level

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)O)O

Molecular Savol

565.261

Molecule Weight

484.4

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-6.35275

Admet Solubility

-5.32

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)O)O

Herb Alias Names

23363-08-81,6-bis-O-galloyl-beta-D-glucoseCHEBI:15723CHEMBL5222511-O,6-O-Digalloyl-beta-D-glucose1,6-Digalloyl-beta-D-glucose1,6-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosebeta-D-Glucopyranose, 1,6-bis(3,4,5-trihydroxybenzoate)(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-2-yl 3,4,5-trihydroxybenzoate

Minimized Energy

-4

Molecular Weight

484.090

Molecular Volume

347.11

Molecular Weight

484.364

Num Macro Chains

Molecular Formula

C20H20O14

Molecular Formula

C20H20O14

Molecular Formula

C20H20O14

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

407.936

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-0.996

Admet Ext Hepatotoxic

-3.4016

Admet Unknown Alog P98

Molecular Surface Area

437.41

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

243.89

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.641

Admet Ext Ppb Applicability#Md

13.9247

Fda Maximum Daily Dose (Fdamdd)

0.003

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

21.6296

Admet Ext Ppb Applicability#Mdpvalue

0.000146

Molecular Fractional Polar Surface Area

0.557

Admet Ext Hepatotoxic Applicability#Md

10.6516

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.01768

Quantitative Estimate Of Drug Likeness（Qed）

0.178