IngredientID 2458

Isoliquiritin

C21H22O9

Relationship Network

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Herb: 12Ingredient: 1Reference: 3Target: 7Links: 22

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2458
Core Entity Id: 5919
Source Entity Count: 1
Preferred Name: Isoliquiritin
Name En
Pubchem Id: 5318591
Smiles Canonical: C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula: C21H22O9
Molecular Weight: 418.3980
Inchikey: YNWXJFQOCHMPCK-LXGDFETPSA-N
Inchi: InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2
Isomeric Smiles: C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id: 5041-81-6
Ob Score: 12.6049
Mol Logp: 0.1726
Num H Donors: 6
Num H Acceptors: 9
Num Rotatable Bonds: 6
Drug Likeness: 0.2840
Polar Surface Area: 156.9100
Molecular Volume: 315.5500
Alogp: 1.0460

Names

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

Name

2-Propen-1-One, 1-(2,4-Dihydroxyphenyl)-3-(4-(Beta-D-Glucopyranosyloxy)Phenyl)-, (2E)-

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

2-Propen-1-One, 1-(2,4-Dihydroxyphenyl)-3-(4-(Beta-D-Glucopyranosyloxy)Phenyl)-, (2E)-

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-(beta-D-glucopyranosyloxy)phenyl)-, (2E)-

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2-propen-1-one,1-(2,4-dihydroxyphenyl)-3-(4-(beta-d-glucopyranosyloxy)phenyl)-,(2e)-

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2-propen-1-one,1-(2,4-dihydroxyphenyl)-3-(4-(beta-d-glucopyranosyloxy)phenyl)-,(2e)-

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isoliquiritin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Isoliquiritin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isoliquiritin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isoliquiritin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

isoliquiritin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

甘草

Role

TCM_name

Source

TCMBank

Preferred

Name

Glycyrrhiza uralensis

Role

TCM_name2

Source

TCMBank

Preferred

Name

Radix Glycyrrhizae

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

(E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

Role

alias

Source

HERB_v2

Preferred

Name

(E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

(E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]prop-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

(E)-1-(2,4-dihydroxyphenyl)-3-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]prop-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

1-(2,4-dihydroxyphenyl)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

1-(2,4-dihydroxyphenyl)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

Role

alias

Source

HERB_v2

Preferred

Name

2-Propen-1-one, 1-(2,4-dihydroxyphenyl)-3-(4-(beta-D-glucopyranosyloxy)phenyl)-, (2E)-

Role

alias

Source

TCMBank

Preferred

Name

2Y348H1V4W

Role

alias

Source

TCMBank

Preferred

Name

2Y348H1V4W

Role

alias

Source

itcmdb_public

Preferred

Name

2Y348H1V4W

Role

alias

Source

HERB_v2

Preferred

Name

4-(beta-D-Glucopyranosyloxy)-2',4'-dihydroxychalcone

Role

alias

Source

TCMBank

Preferred

Name

4-[(1E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenyl beta-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

4-beta-D-glucopyranosyloxy-2',4'-dihydroxy-trans-chalcone

Role

alias

Source

itcmdb_public

Preferred

Name

4-beta-D-glucopyranosyloxy-2',4'-dihydroxy-trans-chalcone

Role

alias

Source

HERB_v2

Preferred

Name

4-beta-D-glucopyranosyloxy-2',4'-dihydroxy-trans-chalcone

Role

alias

Source

TCMBank

Preferred

Name

5041-81-6

Role

alias

Source

itcmdb_public

Preferred

Name

5041-81-6

Role

alias

Source

TCMBank

Preferred

Name

5041-81-6

Role

alias

Source

HERB_v2

Preferred

Name

7014-39-3

Role

alias

Source

itcmdb_public

Preferred

Name

7014-39-3

Role

alias

Source

HERB_v2

Preferred

Name

7014-39-3

Role

alias

Source

TCMBank

Preferred

Name

AC1NSX26

Role

alias

Source

TCMBank

Preferred

Name

AIDS-004475

Role

alias

Source

TCMBank

Preferred

Name

AK544982

Role

alias

Source

TCMBank

Preferred

Name

AK554321

Role

alias

Source

TCMBank

Preferred

Name

AKOS015897131

Role

alias

Source

TCMBank

Preferred

Name

AT-28971

Role

alias

Source

TCMBank

Preferred

Name

B0005-465033

Role

alias

Source

HERB_v2

Preferred

Name

B0005-465033

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50362885

Role

alias

Source

TCMBank

Preferred

Name

BG01706425

Role

alias

Source

TCMBank

Preferred

Name

C16978

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:80839

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:80839

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:80839

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL599763

Role

alias

Source

TCMBank

Preferred

Name

I07-0258

Role

alias

Source

TCMBank

Preferred

Name

Isoliquiritin

Role

alias

Source

TCMBank

Preferred

Name

Isoliquiritoside

Role

alias

Source

HERB_v2

Preferred

Name

Isoliquiritoside

Role

alias

Source

itcmdb_public

Preferred

Name

LMPK12120021

Role

alias

Source

TCMBank

Preferred

Name

MEGxp0_001945

Role

alias

Source

TCMBank

Preferred

Name

MFCD00272145

Role

alias

Source

TCMBank

Preferred

Name

MolPort-001-742-630

Role

alias

Source

TCMBank

Preferred

Name

N1750

Role

alias

Source

TCMBank

Preferred

Name

Neoisoliquiritigenin

Role

alias

Source

itcmdb_public

Preferred

Name

Neoisoliquiritigenin

Role

alias

Source

HERB_v2

Preferred

Name

Neoisoliquritin

Role

alias

Source

TCMBank

Preferred

Name

Q-100563

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL676338

Role

alias

Source

TCMBank

Preferred

Name

UNII-2Y348H1V4W

Role

alias

Source

HERB_v2

Preferred

Name

UNII-2Y348H1V4W

Role

alias

Source

TCMBank

Preferred

Name

UNII-2Y348H1V4W

Role

alias

Source

itcmdb_public

Preferred

Name

X1167

Role

alias

Source

TCMBank

Preferred

Name

X1193

Role

alias

Source

TCMBank

Preferred

Name

YNWXJFQOCHMPCK-LXGDFETPSA-N

Role

alias

Source

TCMBank

Preferred

Name

ZINC33832004

Role

alias

Source

TCMBank

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.补气药(15-15)

Role

level2_name

Source

TCMBank

Preferred

Name

qi-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

黄甘草

Role

TCM_name

Source

TCMBank

Preferred

Name

HUANG GAN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Yellow Licorice

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2-Propen-1-One, 1-(2,4-Dihydroxyphenyl)-3-(4-(Beta-D-Glucopyranosyloxy)Phenyl)-, (2E)-2-propen-1-one,1-(2,4-dihydroxyphenyl)-3-(4-(beta-d-glucopyranosyloxy)phenyl)-,(2e)-甘草Glycyrrhiza uralensisRadix Glycyrrhizae(E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one(E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]prop-2-en-1-one(E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]prop-2-en-1-one(E)-1-(2,4-dihydroxyphenyl)-3-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]prop-2-en-1-one1-(2,4-dihydroxyphenyl)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one2Y348H1V4W4-(beta-D-Glucopyranosyloxy)-2',4'-dihydroxychalcone4-[(1E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenyl beta-D-glucopyranoside4-beta-D-glucopyranosyloxy-2',4'-dihydroxy-trans-chalcone5041-81-67014-39-3AC1NSX26AIDS-004475AK544982AK554321AKOS015897131AT-28971B0005-465033BDBM50362885BG01706425C16978CHEBI:80839CHEMBL599763I07-0258IsoliquiritosideLMPK12120021MEGxp0_001945MFCD00272145MolPort-001-742-630N1750NeoisoliquiritigeninNeoisoliquritinQ-100563SCHEMBL676338UNII-2Y348H1V4WX1167X1193YNWXJFQOCHMPCK-LXGDFETPSA-NZINC3383200413.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal黄甘草HUANG GAN CAOYellow Licorice

Cross References

Trusted external identifiers retained for this final record.

Cas

5041-81-6

Herb

HBIN006338HBIN030898

Npass

NPC259767

Tcmid

11502

Tcmsp

MOL004951MOL009758

Sym Map

SMIT01462SMIT06782SMIT10843

Tcm Id

3399

Pub Chem

531859172728334

Tcmbank

TCMBANKIN022975TCMBANKIN038308TCMBANKIN053090

Etcm Ingredient

Isoliquiritin

Itcmdb Generated

ITX-INGREDIENT-9BA6626F56DEITX-INGREDIENT-3B39E6190DAF

Attributes

Merged source attributes and domain-specific metadata.

3.8729

1.58143

1.66643

Bic

0.72772

Cic

1.03398

Phi

7.08077

Sic

0.78927

Log D

1.027

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.046

Chi 0

21.8361

Chi 1

14.2949

Chi 2

12.9779

In Ch I

InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1

Mol Wt

418.3980000000001

Pmi X

250.649

Cas Id

5041-81-6

Energy

30.4

Sc 3 C

Sc 3 P

Smiles

C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)Oc1([H])c(O[H])c(C(=O)\C([H])=C([H])\c2c([H])c([H])c(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])c([H])c2[H])c([H])c([H])c1O[H]

Zagreb

154

37 Flag

Chi 3 C

2.21509

Chi 3 P

11.1371

Chi V 0

15.698

Chi V 1

9.11506

Chi V 2

6.78319

C Count

Kappa 1

24.6387

Kappa 2

11.2277

Kappa 3

6.2925

Mol Log P

0.1725999999999993

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

104.465

Chi 3 Ch

Dipole X

-2.4863

Dipole Y

-0.91279

Dipole Z

-0.20398

Iac Mean

1.49129

In Ch Ikey

YNWXJFQOCHMPCK-LXGDFETPSA-NYNWXJFQOCHMPCK-UHFFFAOYSA-N

Is Chiral

Ob Score

12.60491712.6049172812.6058.609739273

Suppress

Tcm Name

甘草

Chi V 3 C

0.84442

Chi V 3 P

4.65471

Es Sum D O

12.17

Es Sum T N

E Adj Equ

439.695

E Adj Mag

584.267

Hba Count

Hbd Count

Iac Total

77.5474

Jurs Rasa

0.5213

Jurs Rncg

0.11077

Jurs Rncs

4.72399

Jurs Rpcg

0.15846

Jurs Rpcs

1.14817

Jurs Rpsa

0.47869

Jurs Sasa

636.125

Jurs Tasa

331.615

Jurs Tpsa

304.509

Num Atoms

Num Bonds

Num Rings

Shadow Xy

114.606

Shadow Xz

61.4228

Shadow Yz

31.5737

Shadow Nu

4.26372

Tcm Name2

Glycyrrhiza uralensis

V Adj Equ

333.051

V Adj Mag

384

Mol2 Path

/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/甘草/Glycyrrhiza uralensis/structure/isoliquiritin.mol2

Reference

2, 660, 1765, 1766, 5508

Chi V 3 Ch

Dipole Mag

2.65639

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

57.798

Es Sum Ss O

10.772

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

22.2205

Kappa 2 Am

9.55978

Kappa 3 Am

5.18494

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

10.027

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

0.504

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.783

Es Sum Dss C

-0.45

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-412.472

Jurs Dpsa 3

130.971

Jurs Fnsa 1

0.8242

Jurs Fnsa 2

-2.92809

Jurs Fnsa 3

-0.1875

Jurs Fpsa 1

0.17579

Jurs Fpsa 2

0.21308

Jurs Fpsa 3

0.01839

Jurs Pnsa 1

524.298

Jurs Pnsa 2

-1862.63

Jurs Pnsa 3

-119.271

Jurs Ppsa 1

111.827

Jurs Ppsa 3

11.7008

Jurs Wnsa 1

333.519

Jurs Wnsa 2

-1184.86

Jurs Wnsa 3

-75.871

Jurs Wpsa 1

71.1357

Jurs Wpsa 3

7.44317

Num Pi Bonds

Tcm Name En

Radix Glycyrrhizae

Level1 Name

13.补虚药(60-62)

Level2 Name

1.补气药(15-15)

Admet Psa 2 D

160.054

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

-0.557

Es Sum Ss Nh2

Es Sum Sss Ch

-6.885

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.046

Admet Ext Ppb

-14.4126

Drug Likeness

0.284

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

5.12717

Shadow Xyfrac

0.63771

Shadow Xzfrac

0.7405

Shadow Yzfrac

0.74909

Strain Energy

32.94

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

418.126

Molecular Sasa

607.897

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

18.806

Shadow Ylength

9.55614

Shadow Zlength

4.41069

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

qi-tonifying medicinal

Admet Bbb Level

Isomeric Smiles

C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O

Molecular Savol

537.696

Molecule Weight

418.43

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-9.28929

Admet Solubility

-2.288

Canonical Smiles

C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O

Herb Alias Names

7014-39-3NeoisoliquiritigeninB0005-4650331-(2,4-dihydroxyphenyl)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

Minimized Energy

-2.54

Molecular Weight

418.130

Molecular Volume

315.55

Molecular Weight

418.39418.394

Molecule Formula

C21H22O9

Num Macro Chains

Molecular Formula

C21H22O9

Molecular Formula

C21H22O9

Molecular Formula

C21H22O9

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1462.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

268.561

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.217

Admet Ext Hepatotoxic

-6.27723

Admet Unknown Alog P98

Molecular Surface Area

398.23

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

156.91

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.441

Admet Ext Ppb Applicability#Md

13.2965

Fda Maximum Daily Dose (Fdamdd)

0.006

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.1514

Admet Ext Ppb Applicability#Mdpvalue

0.001935

Molecular Fractional Polar Surface Area

0.394

Admet Ext Hepatotoxic Applicability#Md

11.4764

Admet Ext Cyp2 D6 Applicability#Mdpvalue

1.8e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.001223

Quantitative Estimate Of Drug Likeness（Qed）

0.284