IngredientID 18019

Emodin-1-o-beta-d-glucopyranoside

C21H20O10

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Herb: 9Ingredient: 1Target: 1Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18019
Core Entity Id: 23204
Source Entity Count: 1
Preferred Name: Emodin-1-o-beta-d-glucopyranoside
Name En
Pubchem Id: 163057708
Smiles Canonical: Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1C2=O
Molecular Formula: C21H20O10
Molecular Weight: 432.3780
Inchikey: HSWIRQIYASIOBE-CYCQADSDSA-N
Inchi: InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17+,19+,20-,21+/m0/s1
Isomeric Smiles
Cas Id: 23313-21-5
Ob Score: 44.8060
Mol Logp: 0.6380
Num H Donors: 6
Num H Acceptors: 10
Num Rotatable Bonds: 3
Drug Likeness
Polar Surface Area: 173.9800
Molecular Volume: 322.4100
Alogp: 0.6380

Names

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

Name

Emodin-1-O-Beta-D-Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Emodin-1-O-beta-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Emodin-1-O-beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Emodin-1-o-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Emodin-1-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

欧鼠李;大黄;唐古特大黄;虎杖;掌叶大黄

Role

TCM_name

Source

TCMBank

Preferred

Name

OU SHU LI;DA HUANG;TANG GU TE DA HUANG;HU ZHANG;ZHANG YE DA HUANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

GIossy Buckthorn ;Medicinal Rhubarb ;Tangut Rhubarb ;Japanese Fleeceflower ;Sorrel Rhubarb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1,6-dihydroxy-3-methyl-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-anthracene-9,10-dione

Role

alias

Source

itcmdb_public

Preferred

Name

1,6-dihydroxy-3-methyl-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Role

alias

Source

TCMBank

Preferred

Name

1,6-dihydroxy-3-methyl-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Role

alias

Source

HERB_v2

Preferred

Name

1,6-dihydroxy-3-methyl-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-anthracene-9,10-dione

Role

alias

Source

itcmdb_public

Preferred

Name

1,6-dihydroxy-3-methyl-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-anthracene-9,10-dione

Role

alias

Source

TCMBank

Preferred

Name

1,6-dihydroxy-3-methyl-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-anthracene-9,10-dione

Role

alias

Source

HERB_v2

Preferred

Name

1,6-dihydroxy-3-methyl-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9,10-anthraquinone

Role

alias

Source

itcmdb_public

Preferred

Name

1,6-dihydroxy-3-methyl-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9,10-anthraquinone

Role

alias

Source

HERB_v2

Preferred

Name

1,6-dihydroxy-3-methyl-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9,10-anthraquinone

Role

alias

Source

TCMBank

Preferred

Name

1,6-dihydroxy-3-methyl-8-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]anthracene-9,10-dione

Role

alias

Source

TCMBank

Preferred

Name

1,6-dihydroxy-3-methyl-8-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]anthracene-9,10-dione

Role

alias

Source

HERB_v2

Preferred

Name

1,6-dihydroxy-3-methyl-8-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]anthracene-9,10-dione

Role

alias

Source

itcmdb_public

Preferred

Name

emodin-1-o-beta-d-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

emodin-1-o-β-d-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

emodin-1-o-β-d-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

emodin-1-o-β-d-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

欧鼠李;大黄;唐古特大黄;虎杖;掌叶大黄OU SHU LI;DA HUANG;TANG GU TE DA HUANG;HU ZHANG;ZHANG YE DA HUANGGIossy Buckthorn ;Medicinal Rhubarb ;Tangut Rhubarb ;Japanese Fleeceflower ;Sorrel Rhubarb1,6-dihydroxy-3-methyl-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-anthracene-9,10-dione1,6-dihydroxy-3-methyl-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione1,6-dihydroxy-3-methyl-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-anthracene-9,10-dione1,6-dihydroxy-3-methyl-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9,10-anthraquinone1,6-dihydroxy-3-methyl-8-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]anthracene-9,10-dioneemodin-1-o-β-d-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Cas

23313-21-5

Herb

HBIN025043

Tcmid

309466777

Tcmsp

MOL002288

Sym Map

SMIT04561SMIT15238

Tcmbank

TCMBANKIN020335TCMBANKIN051274

Etcm Ingredient

Emodin-1-O--beta-D-glucopyranosideEmodin-1-O-beta-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-2B66FB146889ITX-INGREDIENT-874B39CF0A1AITX-INGREDIENT-B8F698115D09

Attributes

Merged source attributes and domain-specific metadata.

3.84888

1.71971

1.81776

Bic

0.71377

Cic

1.10531

Phi

5.49703

Sic

0.77689

Log D

0.204

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

0.638

Chi 0

22.61

Chi 1

14.6331

Chi 2

14.0683

Pmi X

292.042

Cas Id

23313-21-5

Energy

50.89

Sc 3 C

Sc 3 P

Smiles

c1(C([H])([H])[H])c([H])c(O[H])c(C(=O)c(c(O[C@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])c([H])c(O[H])c3[H])c3C4=O)c4c1[H]

Zagreb

172

Chi 3 C

2.76969

Chi 3 P

12.4647

Chi V 0

16.2195

Chi V 1

9.4085

Chi V 2

7.54645

Kappa 1

24.1349

Kappa 2

9.33062

Kappa 3

4.2951

Sc 3 Ch

Version

v1,v2

Alog P Mr

103.705

Chi 3 Ch

Dipole X

5.92144

Dipole Y

2.26445

Dipole Z

-0.64219

Iac Mean

1.51759

Is Chiral

Ob Score

44.80644.8063946744.806395

Suppress

Tcm Name

欧鼠李;大黄;唐古特大黄;虎杖;掌叶大黄

Chi V 3 C

1.14605

Chi V 3 P

5.38375

Es Sum D O

26.166

Es Sum T N

E Adj Equ

504.426

E Adj Mag

696.846

Hba Count

Hbd Count

Iac Total

77.3972

Jurs Rasa

0.48379

Jurs Rncg

0.1067

Jurs Rncs

3.56707

Jurs Rpcg

0.12588

Jurs Rpcs

1.00335

Jurs Rpsa

0.5162

Jurs Sasa

576.615

Jurs Tasa

278.963

Jurs Tpsa

297.652

Num Atoms

Num Bonds

Num Rings

Shadow Xy

108.982

Shadow Xz

55.927

Shadow Yz

38.3742

Shadow Nu

2.74877

Tcm Name2

OU SHU LI;DA HUANG;TANG GU TE DA HUANG;HU ZHANG;ZHANG YE DA HUANG

V Adj Equ

354.371

V Adj Mag

413.947

Mol2 Path

/TCM_database/2003_3d_all/2709.mol2

Reference

2, 658, 660

Chi V 3 Ch

Dipole Mag

6.3721

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

59.751

Es Sum Ss O

10.802

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

21.683

Kappa 2 Am

7.85908

Kappa 3 Am

3.48571

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

4.868

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-1.312

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-1.376

Es Sum S Ch3

1.642

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-308.038

Jurs Dpsa 3

125.628

Jurs Fnsa 1

0.7671

Jurs Fnsa 2

-2.82926

Jurs Fnsa 3

-0.19424

Jurs Fpsa 1

0.23289

Jurs Fpsa 2

0.36869

Jurs Fpsa 3

0.02363

Jurs Pnsa 1

442.326

Jurs Pnsa 2

-1631.39

Jurs Pnsa 3

-111.997

Jurs Ppsa 1

134.289

Jurs Ppsa 3

13.6311

Jurs Wnsa 1

255.052

Jurs Wnsa 2

-940.685

Jurs Wnsa 3

-64.5792

Jurs Wpsa 1

77.4328

Jurs Wpsa 3

7.8599

Num Pi Bonds

Tcm Name En

GIossy Buckthorn ;Medicinal Rhubarb ;Tangut Rhubarb ;Japanese Fleeceflower ;Sorrel Rhubarb

Admet Psa 2 D

177.354

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

-0.694

Es Sum Ss Nh2

Es Sum Sss Ch

-8.02

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

0.638

Admet Ext Ppb

-18.878

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 Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

4.08361

Shadow Xyfrac

0.64849

Shadow Xzfrac

0.58971

Shadow Yzfrac

0.62767

Strain Energy

40.36

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

432.106

Molecular Sasa

584.992

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

16.1458

Shadow Ylength

10.4084

Shadow Zlength

5.87383

Admet Bbb Level

Molecular Savol

518.917

Molecule Weight

432.41

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-5.75

Admet Solubility

-3.277

Herb Alias Names

1,6-dihydroxy-3-methyl-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-anthracene-9,10-dione1,6-dihydroxy-3-methyl-8-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]anthracene-9,10-dione1,6-dihydroxy-3-methyl-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione1,6-dihydroxy-3-methyl-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9,10-anthraquinoneemodin-1-o-β-d-glucopyranoside1,6-dihydroxy-3-methyl-8-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-anthracene-9,10-dione

Minimized Energy

10.53

Molecular Weight

432.110

Molecular Volume

322.41

Molecular Weight

432.378432.38

Num Macro Chains

Molecular Formula

C21H20O10

Molecular Formula

C21H20O10

Molecular Formula

C21H20O10

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

295.4

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.108

Admet Ext Hepatotoxic

-1.57569

Admet Unknown Alog P98

Molecular Surface Area

394.75

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

173.98

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.504

Admet Ext Ppb Applicability#Md

12.3055

Fda Maximum Daily Dose (Fdamdd)

0.0410.081

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

18.8194

Admet Ext Ppb Applicability#Mdpvalue

0.045342

Molecular Fractional Polar Surface Area

0.44

Admet Ext Hepatotoxic Applicability#Md

10.4021

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.034741

Quantitative Estimate Of Drug Likeness（Qed）

0.312