Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20532
- Core Entity Id
- 26003
- Source Entity Count
- 1
- Preferred Name
- Glycyrol
- Name En
- Pubchem Id
- 5320083
- Smiles Canonical
- COc1c(CC=C(C)C)c(O)cc2oc(=O)c3c4ccc(O)cc4oc3c12
- Molecular Formula
- C21H18O6
- Molecular Weight
- 366.3690
- Inchikey
- LWESBHWAOZORCQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3
- Isomeric Smiles
- CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)OC)C
- Cas Id
- 23013-84-5
- Ob Score
- 90.7758
- Mol Logp
- 4.6209
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4060
- Polar Surface Area
- 89.1300
- Molecular Volume
- 284.6800
- Alogp
- 4.9010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glycyrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glycyrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glycyrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glycyrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
glycyrol
Role
preferred
Source
TCMBank
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
1,9-Dihydroxy-3-methoxy-2-prenylcoumestan
Role
alias
Source
HERB_v2
Preferred
No
Name
1,9-Dihydroxy-3-methoxy-2-prenylcoumestan
Role
alias
Source
itcmdb_public
Preferred
No
Name
23013-84-5
Role
alias
Source
HERB_v2
Preferred
No
Name
23013-84-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,9-DIHYDROXY-1-METHOXY-2-(3-METHYL-2-BUTEN-1-YL)-6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-6-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
3,9-DIHYDROXY-1-METHOXY-2-(3-METHYL-2-BUTEN-1-YL)-6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-6-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6C3DSA537F
Role
alias
Source
HERB_v2
Preferred
No
Name
6C3DSA537F
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-6-ONE, 3,9-DIHYDROXY-1-METHOXY-2-(3-METHYL-2-BUTEN-1-YL)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy-1-methoxy-2-(3-methyl-2-buten-1-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80832
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80832
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neoglycyrol
Role
alias
Source
HERB_v2
Preferred
No
Name
Neoglycyrol
Role
alias
Source
itcmdb_public
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
3,9-Dihydroxy-1-methoxy-2-(3-methyl-but-2-enyl)-benzofuro[3,2-c][1]benzopyran-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-Dihydroxy-1-methoxy-2-prenylcoumestan
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c][1]benzopyran-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-enyl)-6-benzofurano[3,2-c]chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-enyl)-[1]benzoxolo[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-enyl)benzofurano[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-enyl)benzofuro[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-3163
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-1-methoxy-2-(3-methyl-2-butenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZ1D
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS095929
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032949068
Role
alias
Source
TCMBank
Preferred
No
Name
C16968
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL132695
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00177569
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2270J05
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000697623
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-339-022
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL758197
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000470955
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC13130921
Role
alias
Source
TCMBank
Preferred
No
Name
GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ural Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
甘草Glycyrrhiza uralensisRadix Glycyrrhizae1,9-Dihydroxy-3-methoxy-2-prenylcoumestan23013-84-53,9-DIHYDROXY-1-METHOXY-2-(3-METHYL-2-BUTEN-1-YL)-6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-6-ONE3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one6C3DSA537F6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-6-ONE, 3,9-DIHYDROXY-1-METHOXY-2-(3-METHYL-2-BUTEN-1-YL)-6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy-1-methoxy-2-(3-methyl-2-buten-1-yl)-CHEBI:80832Neoglycyrol13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal3,9-Dihydroxy-1-methoxy-2-(3-methyl-but-2-enyl)-benzofuro[3,2-c][1]benzopyran-6-one3,9-Dihydroxy-1-methoxy-2-prenylcoumestan3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c][1]benzopyran-6-one3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-enyl)-6-benzofurano[3,2-c]chromenone3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-enyl)-[1]benzoxolo[3,2-c]chromen-6-one3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-enyl)benzofurano[3,2-c]chromen-6-one3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-enyl)benzofuro[3,2-c]chromen-6-one4CN-31636H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-1-methoxy-2-(3-methyl-2-butenyl)-AC1NSZ1DAIDS095929AKOS032949068C16968CHEMBL132695DTXSID00177569HMS2270J05MLS000697623MolPort-039-339-022SCHEMBL758197SMR000470955ZINC13130921GAN CAOUral Licorice
Cross References
Trusted external identifiers retained for this final record.
Cas
23013-84-5
Hit
C0109
Herb
HBIN028181HBIN036638
Npass
NPC260296
Tcmid
254278838
Tcmsp
MOL002311
Sym Map
SMIT04576SMIT15652SMIT18861
Tcm Id
3940
Pub Chem
5320083
Tcmbank
TCMBANKIN027723TCMBANKIN058798TCMBANKIN029957
Etcm Ingredient
GlycyrolNeoglycyrol
Itcmdb Generated
ITX-INGREDIENT-9A3606678AE3ITX-INGREDIENT-E924653EB4EBITX-INGREDIENT-22E75BB3CCC9ITX-INGREDIENT-59B17FAD2519
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.31044
Jx
1.96059
Jy
2.0572
Bic
0.80994
Cic
0.44444
Phi
4.20415
Sic
0.90652
Log D
4.889
Sc 0
27
Sc 1
30
Sc 2
45
Type
Other ingredients
Alog P
4.901
Chi 0
19.2922
Chi 1
12.9011
Chi 2
12.2896
In Ch I
InChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3
Mol Wt
366.3690000000001
Pmi X
236.118
Cas Id
23013-84-5
Energy
79.82
Sc 3 C
12
Sc 3 P
64
Smiles
c1(O[H])c([H])c(OC(=O)c(c(c([H])c([H])c(O[H])c2[H])c2o3)c34)c4c(OC([H])([H])[H])c1C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]
Zagreb
150
37 Flag
37
Chi 3 C
2.26821
Chi 3 P
10.2359
Chi V 0
15.1213
Chi V 1
8.44606
Chi V 2
6.64239
C Count
21
Kappa 1
20.28
Kappa 2
8.02469
Kappa 3
3.65625
Mol Log P
4.620900000000003
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
99.254
Chi 3 Ch
0
Dipole X
6.87587
Dipole Y
2.14989
Dipole Z
0.16929
Iac Mean
1.42947
In Ch Ikey
LWESBHWAOZORCQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
90.7757822390.776
Suppress
1
Tcm Name
甘草
Chi V 3 C
0.97489
Chi V 3 P
4.55056
Es Sum D O
12.542
Es Sum T N
0
E Adj Equ
422.096
E Adj Mag
584.267
Hba Count
4
Hbd Count
2
Iac Total
64.3263
Jurs Rasa
0.67755
Jurs Rncg
0.1607
Jurs Rncs
8.40285
Jurs Rpcg
0.2767
Jurs Rpcs
2.60647
Jurs Rpsa
0.32244
Jurs Sasa
548.249
Jurs Tasa
371.467
Jurs Tpsa
176.782
Num Atoms
27
Num Bonds
30
Num Rings
4
Shadow Xy
101.581
Shadow Xz
51.4043
Shadow Yz
32.5802
Shadow Nu
3.21746
Tcm Name2
Glycyrrhiza uralensis
V Adj Equ
299.071
V Adj Mag
354.413
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/甘草/Glycyrrhiza uralensis/structure/glycyrol.mol2
Reference
181, 660
Chi V 3 Ch
0
Dipole Mag
7.20613
Es Sum Aa N
0
Es Sum Aa O
5.893
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
20.152
Es Sum Ss O
11.02
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.6342
Kappa 2 Am
6.43703
Kappa 3 Am
2.79267
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.931
Es Sum Aa Nh
0
Es Sum Aaa C
0.907
Es Sum Aas C
2.192
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.968
Es Sum Dss C
0.514
Es Sum S Ch3
5.423
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-250.689
Jurs Dpsa 3
72.5543
Jurs Fnsa 1
0.72862
Jurs Fnsa 2
-1.63596
Jurs Fnsa 3
-0.11463
Jurs Fpsa 1
0.27137
Jurs Fpsa 2
0.2954
Jurs Fpsa 3
0.0177
Jurs Pnsa 1
399.469
Jurs Pnsa 2
-896.913
Jurs Pnsa 3
-62.8451
Jurs Ppsa 1
148.78
Jurs Ppsa 3
9.70925
Jurs Wnsa 1
219.009
Jurs Wnsa 2
-491.732
Jurs Wnsa 3
-34.4547
Jurs Wpsa 1
81.5686
Jurs Wpsa 3
5.32309
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
89.346
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.453
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
4.901
Admet Ext Ppb
4.20636
Drug Likeness
0.406
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
3
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
6
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
20
Organic Count
27
Rad Of Gyration
3.85499
Shadow Xyfrac
0.6481
Shadow Xzfrac
0.67088
Shadow Yzfrac
0.6688
Strain Energy
46.53
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
366.11
Molecular Sasa
557.722
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7012
Shadow Ylength
9.98248
Shadow Zlength
4.87998
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)OC)C
Molecular Savol
495.115
Molecule Weight
366.39
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.78979
Admet Solubility
-6.017
Canonical Smiles
CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)OC)C
Herb Alias Names
Neoglycyrol23013-84-56C3DSA537FCHEBI:808323,9-dihydroxy-1-methoxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy-1-methoxy-2-(3-methyl-2-buten-1-yl)-1,9-Dihydroxy-3-methoxy-2-prenylcoumestan3,9-DIHYDROXY-1-METHOXY-2-(3-METHYL-2-BUTEN-1-YL)-6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-6-ONE6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-6-ONE, 3,9-DIHYDROXY-1-METHOXY-2-(3-METHYL-2-BUTEN-1-YL)-
Minimized Energy
33.29
Molecular Weight
366.110
Molecular Volume
284.68
Molecular Weight
366.364
Molecule Formula
C21H18O6
Num Macro Chains
0
Molecular Formula
C21H18O6
Molecular Formula
C21H18O6
Molecular Formula
C21H18O6
Num Rotatable Bonds
3
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
27
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4576.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
143.294
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.701
Admet Ext Hepatotoxic
6.24584
Admet Unknown Alog P98
0
Molecular Surface Area
359.35
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
89.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.256
Admet Ext Ppb Applicability#Md
13.4137
Fda Maximum Daily Dose (Fdamdd)
0.790
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.0298
Admet Ext Ppb Applicability#Mdpvalue
0.001236
Molecular Fractional Polar Surface Area
0.248
Admet Ext Hepatotoxic Applicability#Md
15.3613
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.406