Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 12Ingredient: 1Reference: 7Target: 12Links: 32
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24745
- Core Entity Id
- 30698
- Source Entity Count
- 1
- Preferred Name
- Liquiritin
- Name En
- Pubchem Id
- 503737
- Smiles Canonical
- O=C1C[C@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21
- Molecular Formula
- C21H22O9
- Molecular Weight
- 418.3980
- Inchikey
- DEMKZLAVQYISIA-ZRWXNEIDSA-N
- Inchi
- InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1
- Isomeric Smiles
- C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- 551-15-5
- Ob Score
- 65.6900
- Mol Logp
- 0.2774
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4720
- Polar Surface Area
- 145.9100
- Molecular Volume
- 313.5000
- Alogp
- 0.6860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Liquiritin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Liquiritin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Liquiritin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
liquiritin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
liquiritin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Glycyrrhiza uralensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Radix Glycyrrhizae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-7-hydroxy-2-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-(4-(beta-D-Glucopyranosyloxy)phenyl)-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-7-Hydroxy-2-[4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-phenyl]-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
100483-53-2
Role
alias
Source
TCMBank
Preferred
No
Name
17654-21-6
Role
alias
Source
TCMBank
Preferred
No
Name
30372-08-8
Role
alias
Source
TCMBank
Preferred
No
Name
31564-20-2
Role
alias
Source
TCMBank
Preferred
No
Name
4',7-Dihydroxyflavanone 4'-(beta-D-glucopyranoside)
Role
alias
Source
HERB_v2
Preferred
No
Name
4',7-Dihydroxyflavanone 4'-(beta-D-glucopyranoside)
Role
alias
Source
TCMBank
Preferred
No
Name
4',7-Dihydroxyflavanone 4'-(beta-D-glucopyranoside)
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',7-Dihydroxyflavanone 4'-(beta-D-glucoside)
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)phenyl)-2,3-dihydro-7-hydroxy-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
551-15-5
Role
alias
Source
TCMBank
Preferred
No
Name
551-15-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
551-15-5
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxyflavanone 4'-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxyflavanone 4'-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxyflavanone 4'-O-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS166098
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80845
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80845
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK8G0592
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12140021
Role
alias
Source
TCMBank
Preferred
No
Name
Likviritin
Role
alias
Source
HERB_v2
Preferred
No
Name
Likviritin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Likviritin
Role
alias
Source
TCMBank
Preferred
No
Name
Liquiritigenin-4'-beta-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Liquiritigenin-4'-beta-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Liquiritoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Liquiritoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Liquiritoside
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-9356107980
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000575018
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-021-804-452
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000232362
Role
alias
Source
TCMBank
Preferred
No
Name
T0O79T74CD
Role
alias
Source
itcmdb_public
Preferred
No
Name
T0O79T74CD
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-T0O79T74CD
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-T0O79T74CD
Role
alias
Source
HERB_v2
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
粗毛甘草;黄甘草;胀果甘草;光果甘草;甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHANG GUO GAN CAO;CU MAO GAN CAO;HUANG GAN CAO;GUANG GUO GAN CAO;GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Inflated Licorice ;Hirsute Licorice ;Yel low Licorice;Licorice;Ural Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
甘草Glycyrrhiza uralensisRadix Glycyrrhizae(2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chroman-4-one(2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chroman-4-one(2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]chroman-4-one(2S)-7-hydroxy-2-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-4-chromanone(S)-2-(4-(beta-D-Glucopyranosyloxy)phenyl)-2,3-dihydro-7-hydroxy-4H-1-benzopyran-4-one(S)-7-Hydroxy-2-[4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-phenyl]-chroman-4-one100483-53-217654-21-630372-08-831564-20-24',7-Dihydroxyflavanone 4'-(beta-D-glucopyranoside)4',7-Dihydroxyflavanone 4'-(beta-D-glucoside)4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)phenyl)-2,3-dihydro-7-hydroxy-, (S)-551-15-57-Hydroxyflavanone 4'-O-glucoside7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-oneAIDS166098CHEBI:80845CTK8G0592LMPK12140021LikviritinLiquiritigenin-4'-beta-glucosideLiquiritosideMCULE-9356107980MLS000575018MolPort-021-804-452SMR000232362T0O79T74CDUNII-T0O79T74CD13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal粗毛甘草;黄甘草;胀果甘草;光果甘草;甘草ZHANG GUO GAN CAO;CU MAO GAN CAO;HUANG GAN CAO;GUANG GUO GAN CAO;GAN CAOInflated Licorice ;Hirsute Licorice ;Yel low Licorice;Licorice;Ural Licorice
Cross References
Trusted external identifiers retained for this final record.
Cas
551-15-5
Hit
C0193
Herb
HBIN033383
Npass
NPC170475
Tcmid
12907
Tcmsp
MOL004903
Sym Map
SMIT00217
Tcm Id
154831679423049230502926
Pub Chem
503737
Tcmbank
TCMBANKIN040788TCMBANKIN056374
Etcm Ingredient
liquiritin
Itcmdb Generated
ITX-INGREDIENT-438404D264ADITX-INGREDIENT-62946D500733
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.84774
Jx
1.40214
Jy
1.48422
Bic
0.72299
Cic
1.05914
Phi
5.95974
Sic
0.78415
Log D
0.669
Sc 0
30
Sc 1
33
Sc 2
48
Type
Blood ingredients,Other ingredients
Alog P
0.686
Chi 0
21.4135
Chi 1
14.3674
Chi 2
13.3089
In Ch I
InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1
Mol Wt
418.3980000000001
Pmi X
223.815
Cas Id
551-15-5
Energy
42.34
Sc 3 C
12
Sc 3 P
65
Smiles
c1([H])c([H])c(C(=O)C([H])([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])O4)c4c([H])c1O[H]
Zagreb
162
37 Flag
37
Chi 3 C
2.27526
Chi 3 P
11.7842
Chi V 0
15.7888
Chi V 1
9.47107
Chi V 2
7.29841
C Count
21
Kappa 1
23.168
Kappa 2
9.86805
Kappa 3
5.01017
Mol Log P
0.2773999999999995
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
101.166
Chi 3 Ch
0
Dipole X
3.54397
Dipole Y
-4.67048
Dipole Z
-0.01308
Iac Mean
1.49129
In Ch Ikey
DEMKZLAVQYISIA-ZRWXNEIDSA-N
Is Chiral
0
Ob Score
65.6965.6901116565.690112
Suppress
0
Tcm Name
甘草
Chi V 3 C
0.93537
Chi V 3 P
5.25819
Es Sum D O
12.367
Es Sum T N
0
E Adj Equ
468.574
E Adj Mag
632.156
Hba Count
4
Hbd Count
5
Iac Total
77.5474
Jurs Rasa
0.52651
Jurs Rncg
0.11354
Jurs Rncs
4.98813
Jurs Rpcg
0.14432
Jurs Rpcs
1.0806
Jurs Rpsa
0.47348
Jurs Sasa
609.184
Jurs Tasa
320.747
Jurs Tpsa
288.437
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
111.439
Shadow Xz
60.7603
Shadow Yz
31.4788
Shadow Nu
3.98696
Tcm Name2
Glycyrrhiza uralensis
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/甘草/Glycyrrhiza uralensis/structure/liquiritin.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
5.86287
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
48.611
Es Sum Ss O
16.734
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.0385
Kappa 2 Am
8.49834
Kappa 3 Am
4.18213
Num Hdonors
5
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
10.906
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.761
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.095
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-329.497
Jurs Dpsa 3
124.005
Jurs Fnsa 1
0.77044
Jurs Fnsa 2
-2.6703
Jurs Fnsa 3
-0.18235
Jurs Fpsa 1
0.22955
Jurs Fpsa 2
0.3055
Jurs Fpsa 3
0.02121
Jurs Pnsa 1
469.341
Jurs Pnsa 2
-1626.7
Jurs Pnsa 3
-111.084
Jurs Ppsa 1
139.844
Jurs Ppsa 3
12.921
Jurs Wnsa 1
285.915
Jurs Wnsa 2
-990.96
Jurs Wnsa 3
-67.6705
Jurs Wpsa 1
85.1906
Jurs Wpsa 3
7.87128
Num Pi Bonds
0
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
148.168
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
5
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.405
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.383
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
0.686
Admet Ext Ppb
-16.2855
Drug Likeness
0.472
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
9
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
30
Rad Of Gyration
4.96017
Shadow Xyfrac
0.65793
Shadow Xzfrac
0.73148
Shadow Yzfrac
0.74098
Strain Energy
39.42
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
418.126
Molecular Sasa
592.329
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1982
Shadow Ylength
9.30734
Shadow Zlength
4.56442
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
521.938
Molecule Weight
418.43
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.27686
Admet Solubility
-2.432
Canonical Smiles
C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
551-15-5LiquiritosideLikviritin7-Hydroxyflavanone 4'-O-glucosideCHEBI:80845UNII-T0O79T74CDT0O79T74CD4',7-Dihydroxyflavanone 4'-(beta-D-glucopyranoside)Liquiritigenin-4'-beta-glucoside
Minimized Energy
2.92
Molecular Weight
418.130
Molecular Volume
313.5
Molecular Weight
418.394
Molecule Formula
C21H12O5|C21H22O9
Num Macro Chains
0
Molecular Formula
C21H22O9
Molecular Formula
C21H22O9
Molecular Formula
C21H22O9
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
239.09
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.679
Admet Ext Hepatotoxic
-6.09022
Admet Unknown Alog P98
0
Molecular Surface Area
383.58
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
145.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.403
Admet Ext Ppb Applicability#Md
12.5225
Fda Maximum Daily Dose (Fdamdd)
0.024
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.5719
Admet Ext Ppb Applicability#Mdpvalue
0.025101
Molecular Fractional Polar Surface Area
0.38
Admet Ext Hepatotoxic Applicability#Md
11.6034
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000765
Quantitative Estimate Of Drug Likeness（Qed）
0.472