IngredientID 24529

Licochalcone a

C21H22O4

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Experiment: 1Herb: 8Ingredient: 1Reference: 2Target: 12Links: 23

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24529
Core Entity Id: 30453
Source Entity Count: 1
Preferred Name: Licochalcone a
Name En
Pubchem Id: 5318998
Smiles Canonical: C=CC(C)(C)c1cc(/C=C\C(=O)c2ccc(O)cc2)c(OC)cc1O
Molecular Formula: C21H22O4
Molecular Weight: 338.4030
Inchikey: KAZSKMJFUPEHHW-DHZHZOJOSA-N
Inchi: InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
Isomeric Smiles: CC(C)(C=C)C1=C(C=C(C(=C1)/C=C/C(=O)C2=CC=C(C=C2)O)OC)O
Cas Id: 58749-22-7
Ob Score: 40.7897
Mol Logp: 4.4661
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 6
Drug Likeness: 0.4630
Polar Surface Area: 66.7600
Molecular Volume: 276.8000
Alogp: 4.6670

Names

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

Name

Licochalcone A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Licochalcone A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Licochalcone a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Licochalcone a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

licochalcone A

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

(2E)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

(2E)-3-[5-(1,1-dimethylprop-2-en-1-yl)-4-hydroxy-2-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

(E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

(E)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

Role

alias

Source

HERB_v2

Preferred

Name

(E)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-3-[5-(1,1-Dimethyl-2-propenyl)-4-hydroxy-2-methoxyphenyl]-1-(4-hydroxyphenyl)-2-propen-1-one

Role

alias

Source

TCMBank

Preferred

Name

(E)-3-[5-(1,1-Dimethyl-allyl)-4-hydroxy-2-methoxy-phenyl]-1-(4-hydroxy-phenyl)-propenone

Role

alias

Source

TCMBank

Preferred

Name

(E)-3-[5-(1,1-dimethylallyl)-4-hydroxy-2-methoxy-phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

(E)-3-[5-(1,1-dimethylprop-2-enyl)-4-hydroxy-2-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

2-Propen-1-one, 3-(5-(1,1-dimethyl-2-propenyl)-4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-, (E)-

Role

alias

Source

HERB_v2

Preferred

Name

2-Propen-1-one, 3-(5-(1,1-dimethyl-2-propenyl)-4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-, (E)-

Role

alias

Source

itcmdb_public

Preferred

Name

2-Propen-1-one, 3-[5-(1,1-dimethyl-2-propenyl)-4-hydroxy-2-methoxyphenyl]-1-(4-hydroxyphenyl)- (E)-

Role

alias

Source

TCMBank

Preferred

Name

3-Dimethylallyl-4,4'-dihydroxy-6-methoxychalcone

Role

alias

Source

itcmdb_public

Preferred

Name

3-Dimethylallyl-4,4'-dihydroxy-6-methoxychalcone

Role

alias

Source

HERB_v2

Preferred

Name

3-Dimethylallyl-4,4'-dihydroxy-6-methoxychalcone

Role

alias

Source

TCMBank

Preferred

Name

3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

3-[5-((E)-1,1-Dimethyl-allyl)-4-hydroxy-2-methoxy-phenyl]-1-(4-hydroxy-phenyl)-propenone

Role

alias

Source

TCMBank

Preferred

Name

3-[5-(1,1-dimethylprop-2-enyl)-4-hydroxy-2-methoxy-phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

4 inverted exclamation marka,4-Dihydroxy-3-

Role

alias

Source

TCMBank

Preferred

Name

58749-22-7

Role

alias

Source

TCMBank

Preferred

Name

58749-22-7

Role

alias

Source

itcmdb_public

Preferred

Name

58749-22-7

Role

alias

Source

HERB_v2

Preferred

Name

749L227

Role

alias

Source

TCMBank

Preferred

Name

A-dimethylallyl-6-methoxychalcone

Role

alias

Source

TCMBank

Preferred

Name

AB0021119

Role

alias

Source

TCMBank

Preferred

Name

AC1NSXJH

Role

alias

Source

TCMBank

Preferred

Name

AIDS-060352

Role

alias

Source

TCMBank

Preferred

Name

AK198741

Role

alias

Source

TCMBank

Preferred

Name

AKOS026673964

Role

alias

Source

TCMBank

Preferred

Name

AN-276

Role

alias

Source

TCMBank

Preferred

Name

BDBM50068270

Role

alias

Source

TCMBank

Preferred

Name

BG01626652

Role

alias

Source

TCMBank

Preferred

Name

BRD-K99667445-001-01-4

Role

alias

Source

TCMBank

Preferred

Name

C21H22O4

Role

alias

Source

TCMBank

Preferred

Name

CCG-208030

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:125689

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL139702

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL139702

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL139702

Role

alias

Source

HERB_v2

Preferred

Name

CS-5603

Role

alias

Source

TCMBank

Preferred

Name

D08GEN

Role

alias

Source

TCMBank

Preferred

Name

EBD46703

Role

alias

Source

TCMBank

Preferred

Name

EX-A1193

Role

alias

Source

TCMBank

Preferred

Name

HSCI1_000078

Role

alias

Source

TCMBank

Preferred

Name

HY-N0372

Role

alias

Source

TCMBank

Preferred

Name

JTV5467968

Role

alias

Source

itcmdb_public

Preferred

Name

JTV5467968

Role

alias

Source

HERB_v2

Preferred

Name

JTV5467968

Role

alias

Source

TCMBank

Preferred

Name

KAZSKMJFUPEHHW-DHZHZOJOSA-N

Role

alias

Source

TCMBank

Preferred

Name

LICOAGROCHACONE A

Role

alias

Source

TCMBank

Preferred

Name

LMPK12120424

Role

alias

Source

TCMBank

Preferred

Name

LS-122598

Role

alias

Source

TCMBank

Preferred

Name

Licochalcone A, >=96.0% (HPLC)

Role

alias

Source

TCMBank

Preferred

Name

Licochalcone-A

Role

alias

Source

HERB_v2

Preferred

Name

Licochalcone-A, Synthetic

Role

alias

Source

TCMBank

Preferred

Name

LicochalconeA

Role

alias

Source

itcmdb_public

Preferred

Name

Licohalconel A

Role

alias

Source

TCMBank

Preferred

Name

MolPort-005-945-554

Role

alias

Source

TCMBank

Preferred

Name

MolPort-044-567-637

Role

alias

Source

TCMBank

Preferred

Name

NP-012615

Role

alias

Source

TCMBank

Preferred

Name

Q-100677

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL114042

Role

alias

Source

TCMBank

Preferred

Name

UNII-JTV5467968

Role

alias

Source

TCMBank

Preferred

Name

V2343

Role

alias

Source

TCMBank

Preferred

Name

ZINC3873123

Role

alias

Source

TCMBank

Preferred

Name

licochalcone a

Role

alias

Source

TCMBank

Preferred

Name

s7828

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

胀果甘草;黄甘草

Role

TCM_name

Source

TCMBank

Preferred

Name

ZHANG GUO GAN CAO;HUANG GAN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Inflated Licorice;Yellow Licorice

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

甘草Glycyrrhiza uralensisRadix Glycyrrhizae(2E)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one(2E)-3-[5-(1,1-dimethylprop-2-en-1-yl)-4-hydroxy-2-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one(E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one(E)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one(E)-3-[5-(1,1-Dimethyl-2-propenyl)-4-hydroxy-2-methoxyphenyl]-1-(4-hydroxyphenyl)-2-propen-1-one(E)-3-[5-(1,1-Dimethyl-allyl)-4-hydroxy-2-methoxy-phenyl]-1-(4-hydroxy-phenyl)-propenone(E)-3-[5-(1,1-dimethylallyl)-4-hydroxy-2-methoxy-phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one(E)-3-[5-(1,1-dimethylprop-2-enyl)-4-hydroxy-2-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one2-Propen-1-one, 3-(5-(1,1-dimethyl-2-propenyl)-4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-, (E)-2-Propen-1-one, 3-[5-(1,1-dimethyl-2-propenyl)-4-hydroxy-2-methoxyphenyl]-1-(4-hydroxyphenyl)- (E)-3-Dimethylallyl-4,4'-dihydroxy-6-methoxychalcone3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one3-[5-((E)-1,1-Dimethyl-allyl)-4-hydroxy-2-methoxy-phenyl]-1-(4-hydroxy-phenyl)-propenone3-[5-(1,1-dimethylprop-2-enyl)-4-hydroxy-2-methoxy-phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one4 inverted exclamation marka,4-Dihydroxy-3-58749-22-7749L227A-dimethylallyl-6-methoxychalconeAB0021119AC1NSXJHAIDS-060352AK198741AKOS026673964AN-276BDBM50068270BG01626652BRD-K99667445-001-01-4C21H22O4CCG-208030CHEBI:125689CHEMBL139702CS-5603D08GENEBD46703EX-A1193HSCI1_000078HY-N0372JTV5467968KAZSKMJFUPEHHW-DHZHZOJOSA-NLICOAGROCHACONE ALMPK12120424LS-122598Licochalcone A, >=96.0% (HPLC)Licochalcone-ALicochalcone-A, SyntheticLicochalconeALicohalconel AMolPort-005-945-554MolPort-044-567-637NP-012615Q-100677SCHEMBL114042UNII-JTV5467968V2343ZINC3873123s782813.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal胀果甘草;黄甘草ZHANG GUO GAN CAO;HUANG GAN CAOInflated Licorice;Yellow Licorice

Cross References

Trusted external identifiers retained for this final record.

Cas

58749-22-7

Hit

C0185

Herb

HBIN033093

Npass

NPC23870

Tcmid

1276023998

Tcmsp

MOL000497

Sym Map

SMIT00053SMIT02555

Tcm Id

10798231813008

Pub Chem

5318998

Tcmbank

TCMBANKIN048791TCMBANKIN053086

Etcm Ingredient

Licochalcone A

Itcmdb Generated

ITX-INGREDIENT-CA3D21962C5FITX-INGREDIENT-300D70A6C7BE

Attributes

Merged source attributes and domain-specific metadata.

3.84385

2.34882

2.41692

Bic

0.74939

Cic

0.79999

Phi

5.6949

Sic

0.82772

Log D

4.575

Sc 0

Sc 1

Sc 2

Alog P

4.667

Chi 0

18.6125

Chi 1

11.7792

Chi 2

10.9003

In Ch I

InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+

Mol Wt

338.4030000000001

Pmi X

389.53

Cas Id

58749-22-7

Energy

37.26

Sc 3 C

Sc 3 P

Smiles

c1(O[H])c([H])c([H])c(C(=O)\C([H])=C([H])/c2c([H])c(C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])c(O[H])c([H])c2OC([H])([H])[H])c([H])c1[H]

Zagreb

126

37 Flag

Chi 3 C

2.4284

Chi 3 P

8.88219

Chi V 0

14.6142

Chi V 1

7.84738

Chi V 2

6.28157

C Count

Kappa 1

21.3018

Kappa 2

9.27392

Kappa 3

5.4896

Mol Log P

4.466100000000006

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

100.114

Chi 3 Ch

Dipole X

3.32817

Dipole Y

0.94238

Dipole Z

-0.08622

Iac Mean

1.33445

In Ch Ikey

KAZSKMJFUPEHHW-DHZHZOJOSA-N

Is Chiral

Ob Score

40.7896519940.78965240.79

Suppress

Tcm Name

甘草

Admet Bbb

0.215

Chi V 3 C

1.32312

Chi V 3 P

4.11861

Es Sum D O

12.259

Es Sum T N

E Adj Equ

336.856

E Adj Mag

459.5

Hba Count

Hbd Count

Iac Total

62.7195

Jurs Rasa

0.85329

Jurs Rncg

0.18768

Jurs Rncs

9.81351

Jurs Rpcg

0.37185

Jurs Rpcs

2.78416

Jurs Rpsa

0.1467

Jurs Sasa

762.492

Jurs Tasa

650.631

Jurs Tpsa

111.861

Num Atoms

Num Bonds

Num Rings

Shadow Xy

96.3068

Shadow Xz

54.2502

Shadow Yz

39.7151

Shadow Nu

2.62064

Tcm Name2

Glycyrrhiza uralensis

V Adj Equ

258.347

V Adj Mag

296.423

Mol2 Path

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

Reference

2, 591, 1521, 1679, 1681, 1690, 1691, 1692, 1693, 1694, 1695, 1696, 4470

Chi V 3 Ch

Dipole Mag

3.46009

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

19.545

Es Sum Ss O

5.299

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

18.8036

Kappa 2 Am

7.57155

Kappa 3 Am

4.30709

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

9.367

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

2.535

Es Sum Aas N

Es Sum D Ch2

3.808

Es Sum Dds N

Es Sum Ds Ch

4.838

Es Sum Dss C

-0.195

Es Sum S Ch3

5.388

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-118.664

Jurs Dpsa 3

62.4618

Jurs Fnsa 1

0.57781

Jurs Fnsa 2

-1.11116

Jurs Fnsa 3

-0.0744

Jurs Fpsa 1

0.42218

Jurs Fpsa 2

0.21045

Jurs Fpsa 3

0.00752

Jurs Pnsa 1

440.578

Jurs Pnsa 2

-847.25

Jurs Pnsa 3

-56.7229

Jurs Ppsa 1

321.914

Jurs Ppsa 3

5.73896

Jurs Wnsa 1

335.937

Jurs Wnsa 2

-646.022

Jurs Wnsa 3

-43.2507

Jurs Wpsa 1

245.457

Jurs Wpsa 3

4.37591

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

67.861

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

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

-0.431

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

4.667

Admet Ext Ppb

-0.535374

Drug Likeness

0.463

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

4.98311

Shadow Xyfrac

0.48965

Shadow Xzfrac

0.6

Shadow Yzfrac

0.52916

Strain Energy

32.16

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

338.152

Molecular Sasa

559.755

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

15.3932

Shadow Ylength

12.7774

Shadow Zlength

5.87382

Level1 Name En

tonifying and replenishing medicinal

Level2 Name En

qi-tonifying medicinal

Admet Bbb Level

Isomeric Smiles

CC(C)(C=C)C1=C(C=C(C(=C1)/C=C/C(=O)C2=CC=C(C=C2)O)OC)O

Molecular Savol

494.019

Molecule Weight

338.43

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-1.16147

Admet Solubility

-4.611

Canonical Smiles

CC(C)(C=C)C1=C(C=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O

Herb Alias Names

58749-22-7Licochalcone-A(E)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one(E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl)-1-(4-hydroxyphenyl)prop-2-en-1-oneCHEMBL139702JTV54679683-Dimethylallyl-4,4'-dihydroxy-6-methoxychalcone2-Propen-1-one, 3-(5-(1,1-dimethyl-2-propenyl)-4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)-, (E)-LicochalconeA

Minimized Energy

5.1

Molecular Weight

338.150

Molecular Volume

276.8

Molecular Weight

338.397

Molecule Formula

C21H22O4

Num Macro Chains

Molecular Formula

C21H22O4

Molecular Formula

C21H22O4

Molecular Formula

C21H22O4

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

53.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

120.524

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-5.839

Admet Ext Hepatotoxic

-3.82489

Admet Unknown Alog P98

Molecular Surface Area

374.39

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

66.76

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.215

Admet Ext Ppb Applicability#Md

11.7573

Fda Maximum Daily Dose (Fdamdd)

0.812

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.3948

Admet Ext Ppb Applicability#Mdpvalue

0.15689

Molecular Fractional Polar Surface Area

0.178

Admet Ext Hepatotoxic Applicability#Md

11.1526

Admet Ext Cyp2 D6 Applicability#Mdpvalue

1e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.003772

Quantitative Estimate Of Drug Likeness（Qed）

0.463