IngredientID 18022

Emodin-6-glucoside

C21H20O10

Relationship Network

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Herb: 7Ingredient: 1Target: 2Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 18022
Core Entity Id: 23208
Source Entity Count: 1
Preferred Name: Emodin-6-glucoside
Name En
Pubchem Id: 22297291
Smiles Canonical: Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c1C2=O
Molecular Formula: C21H20O10
Molecular Weight: 432.3810
Inchikey: UBVJENDWBOVRBS-UHFFFAOYSA-N
Inchi: InChI=1S/C21H20O10/c1-7-2-9-14(11(23)3-7)18(27)15-10(16(9)25)4-8(5-12(15)24)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3
Isomeric Smiles: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O
Cas Id
Ob Score: 16.0946
Mol Logp: -0.6397
Num H Donors: 6
Num H Acceptors: 10
Num Rotatable Bonds: 3
Drug Likeness: 0.3120
Polar Surface Area: 173.9800
Molecular Volume: 316.2400
Alogp: 0.6380

Names

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

Name

Emodin-6-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Emodin-6-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Emodin-6-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Emodin-6-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Emodin-6-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

决明子

Role

TCM_name

Source

TCMBank

Preferred

Name

JUE MING ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Sickle Senna Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

AC1NSV28

Role

alias

Source

TCMBank

Preferred

Name

BDBM50025604

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:176088

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:176088

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL522084

Role

alias

Source

TCMBank

Preferred

Name

Emodin-6-O-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Emodin-6-O-beta-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

Emodin-6-O-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Glucoemodin

Role

alias

Source

itcmdb_public

Preferred

Name

Glucoemodin

Role

alias

Source

HERB_v2

Preferred

Name

emodin-6-glucoside

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

决明子JUE MING ZISickle Senna Seed1,8-dihydroxy-3-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione1,8-dihydroxy-3-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-anthracene-9,10-dione1,8-dihydroxy-3-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9,10-anthraquinone1,8-dihydroxy-3-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione1,8-dihydroxy-3-methyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]anthracene-9,10-dioneAC1NSV28BDBM50025604CHEBI:176088CHEMBL522084Emodin-6-O-beta-D-glucopyranosideGlucoemodin

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN025046

Tcmid

30947

Tcmsp

MOL002247

Sym Map

SMIT04527SMIT19184

Pub Chem

22297291

Tcmbank

TCMBANKIN044701

Etcm Ingredient

Emodin-6-glucoside

Itcmdb Generated

ITX-INGREDIENT-46C4F2914D1E

Attributes

Merged source attributes and domain-specific metadata.

3.84888

1.64876

1.74193

Bic

0.71377

Cic

1.10531

Phi

5.49703

Sic

0.77689

Log D

-0.126

Sc 0

Sc 1

Sc 2

Alog P

0.638

Chi 0

22.61

Chi 1

14.6331

Chi 2

14.0464

In Ch I

InChI=1S/C21H20O10/c1-7-2-9-14(11(23)3-7)18(27)15-10(16(9)25)4-8(5-12(15)24)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3

Mol Wt

432.3810000000001

Pmi X

263.597

Energy

39.11

Sc 3 C

Sc 3 P

Smiles

c1(C([H])([H])[H])c([H])c(O[H])c(C(=O)c(c(O[H])c([H])c(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])O[H])O2)c3[H])c3C4=O)c4c1[H]

Zagreb

172

Chi 3 C

2.75417

Chi 3 P

12.5389

Chi V 0

16.2195

Chi V 1

9.4085

Chi V 2

7.54494

Kappa 1

24.1349

Kappa 2

9.33062

Kappa 3

4.2951

Mol Log P

-0.6396800000000004

Sc 3 Ch

Version

v1,v2

Alog P Mr

103.705

Chi 3 Ch

Dipole X

1.87887

Dipole Y

-4.95203

Dipole Z

0.73977

Iac Mean

1.51759

In Ch Ikey

UBVJENDWBOVRBS-UHFFFAOYSA-N

Is Chiral

Ob Score

16.09459316.0945930516.095

Suppress

Tcm Name

决明子

Chi V 3 C

1.14518

Chi V 3 P

5.39699

Es Sum D O

25.85

Es Sum T N

E Adj Equ

504.426

E Adj Mag

696.846

Hba Count

Hbd Count

Iac Total

77.3972

Jurs Rasa

0.49077

Jurs Rncg

0.10671

Jurs Rncs

5.55703

Jurs Rpcg

0.12591

Jurs Rpcs

0.94276

Jurs Rpsa

0.50922

Jurs Sasa

586.623

Jurs Tasa

287.899

Jurs Tpsa

298.723

Num Atoms

Num Bonds

Num Rings

Shadow Xy

114.384

Shadow Xz

53.3426

Shadow Yz

33.9016

Shadow Nu

4.01487

Tcm Name2

JUE MING ZI

V Adj Equ

354.371

V Adj Mag

413.947

Mol2 Path

/TCM_database/2003_3d_all/2710.mol2

Reference

Chi V 3 Ch

Dipole Mag

5.34789

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

59.705

Es Sum Ss O

10.712

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

21.683

Kappa 2 Am

7.85908

Kappa 3 Am

3.48571

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

4.961

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-1.303

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-1.364

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

-318.529

Jurs Dpsa 3

126.346

Jurs Fnsa 1

0.77149

Jurs Fnsa 2

-2.84512

Jurs Fnsa 3

-0.19106

Jurs Fpsa 1

0.2285

Jurs Fpsa 2

0.36165

Jurs Fpsa 3

0.02432

Jurs Pnsa 1

452.576

Jurs Pnsa 2

-1669.01

Jurs Pnsa 3

-112.077

Jurs Ppsa 1

134.047

Jurs Ppsa 3

14.2691

Jurs Wnsa 1

265.491

Jurs Wnsa 2

-979.078

Jurs Wnsa 3

-65.7471

Jurs Wpsa 1

78.635

Jurs Wpsa 3

8.37058

Num Pi Bonds

Tcm Name En

Sickle Senna Seed

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

-0.66

Es Sum Ss Nh2

Es Sum Sss Ch

-7.712

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

-16.5033

Drug Likeness

0.312

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

4.26055

Shadow Xyfrac

0.63373

Shadow Xzfrac

0.78772

Shadow Yzfrac

0.75411

Strain Energy

37.53

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

16.4887

Shadow Ylength

10.9464

Shadow Zlength

4.1069

Admet Bbb Level

Isomeric Smiles

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O

Molecular Savol

518.917

Molecule Weight

432.41

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-6.50805

Admet Solubility

-3.214

Canonical Smiles

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O

Herb Alias Names

GlucoemodinCHEBI:176088Emodin-6-O-beta-D-glucopyranoside1,8-dihydroxy-3-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Minimized Energy

1.58

Molecular Weight

432.110

Molecular Volume

316.24

Molecular Weight

432.377

Num Macro Chains

Molecular Formula

C21H20O10

Molecular Formula

C21H20O10

Molecular Formula

C21H20O10

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

4527.0

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

-2.152

Admet Ext Hepatotoxic

-0.862234

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)

0.038

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

20.9188

Admet Ext Ppb Applicability#Mdpvalue

0.045342

Molecular Fractional Polar Surface Area

0.44

Admet Ext Hepatotoxic Applicability#Md

12.1689

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

8e-05

Quantitative Estimate Of Drug Likeness（Qed）

0.312