Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Reference: 7Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20259
- Core Entity Id
- 25698
- Source Entity Count
- 1
- Preferred Name
- Glabridin
- Name En
- Pubchem Id
- 124052
- Smiles Canonical
- CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C=C(C=C4)O)O)C
- Molecular Formula
- C20H20O4
- Molecular Weight
- 324.3760
- Inchikey
- LBQIJVLKGVZRIW-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C=C(C=C4)O)O)C
- Cas Id
- 59870-68-7
- Ob Score
- 53.2450
- Mol Logp
- 4.0007
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8320
- Polar Surface Area
- 58.9200
- Molecular Volume
- 259.6500
- Alogp
- 3.9990
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glabridin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glabridin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glabridin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glabridin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glabridin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Benzenediol, 4-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Benzenediol, 4-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzenediol, 4-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4-((R)-8,8-Dimethyl-3,4-dihydro-2H,8H-benzo[1,2-b:4,3-b']dipyran-3-yl)-benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,4-Dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-1,3-benzenediol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,4-Dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-1,3-benzenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(3,4-Dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-1,3-benzenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[6,5-f]chromen-3-yl]benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[6,5-f]chromen-3-yl]resorcinol
Role
alias
Source
TCMBank
Preferred
No
Name
59870-68-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
59870-68-7
Role
alias
Source
HERB_v2
Preferred
No
Name
59870-68-7
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-096010
Role
alias
Source
TCMBank
Preferred
No
Name
C10421
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5369
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5369
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00208589
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00208589
Role
alias
Source
HERB_v2
Preferred
No
Name
HOC5567T41
Role
alias
Source
HERB_v2
Preferred
No
Name
HOC5567T41
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD03427694
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD03427694
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-HOC5567T41
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-HOC5567T41
Role
alias
Source
itcmdb_public
Preferred
No
Name
glabridin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Benzenediol, 4-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-, (R)-4-((R)-8,8-Dimethyl-3,4-dihydro-2H,8H-benzo[1,2-b:4,3-b']dipyran-3-yl)-benzene-1,3-diol4-(3,4-Dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-1,3-benzenediol4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[6,5-f]chromen-3-yl]benzene-1,3-diol4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[6,5-f]chromen-3-yl]resorcinol59870-68-7AIDS-096010C10421CHEBI:5369DTXSID00208589HOC5567T41MFCD03427694UNII-HOC5567T41
Cross References
Trusted external identifiers retained for this final record.
Cas
59870-68-7
Hit
C0105
Herb
HBIN027849
Npass
NPC118683
Tcmid
8492
Tcmsp
MOL004908
Sym Map
SMIT06750
Pub Chem
124052
Tcmbank
TCMBANKIN036871
Etcm Ingredient
Glabridin
Itcmdb Generated
ITX-INGREDIENT-1E6689919FF0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.75162
Jx
1.63155
Jy
1.68876
Bic
0.73742
Cic
0.83333
Phi
3.5833
Sic
0.81824
Log D
3.803
Sc 0
24
Sc 1
27
Sc 2
41
Type
Other ingredients
Alog P
3.999
Chi 0
16.897
Chi 1
11.4275
Chi 2
11.4647
In Ch I
InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
Mol Wt
324.376
Pmi X
84.195
Cas Id
59870-68-7
Energy
44.58
Sc 3 C
12
Sc 3 P
54
Smiles
CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C=C(C=C4)O)O)C
Zagreb
136
37 Flag
37
Chi 3 C
2.63973
Chi 3 P
9.21805
Chi V 0
13.7439
Chi V 1
8.11638
Chi V 2
6.95963
C Count
20
Kappa 1
17.4156
Kappa 2
6.62224
Kappa 3
3.48559
Mol Log P
4.000700000000004
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
92.778
Chi 3 Ch
0
Dipole X
-3.0678
Dipole Y
3.26766
Dipole Z
0.1197
Iac Mean
1.34858
In Ch Ikey
LBQIJVLKGVZRIW-ZDUSSCGKSA-N
Is Chiral
0
Ob Score
53.24553.24514353.24514328
Suppress
0
Admet Bbb
0.141
Chi V 3 C
1.37944
Chi V 3 P
4.61102
Es Sum D O
0
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
2
Hbd Count
2
Iac Total
59.3379
Jurs Rasa
0.77487
Jurs Rncg
0.20234
Jurs Rncs
10.6237
Jurs Rpcg
0.16819
Jurs Rpcs
1.05622
Jurs Rpsa
0.22512
Jurs Sasa
512.117
Jurs Tasa
396.828
Jurs Tpsa
115.289
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
85.5307
Shadow Xz
60.78
Shadow Yz
28.876
Shadow Nu
2.92957
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/甘草/Glycyrrhiza glabra/structure/glabridin.mol2
Chi V 3 Ch
0
Dipole Mag
4.48367
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
19.55
Es Sum Ss O
12.031
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.542
Kappa 2 Am
5.53332
Kappa 3 Am
2.81707
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.744
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.762
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.104
Es Sum Dss C
0
Es Sum S Ch3
4.048
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-380.727
Jurs Dpsa 3
56.2238
Jurs Fnsa 1
0.87171
Jurs Fnsa 2
-1.55429
Jurs Fnsa 3
-0.10209
Jurs Fpsa 1
0.12828
Jurs Fpsa 2
0.06714
Jurs Fpsa 3
0.0077
Jurs Pnsa 1
446.422
Jurs Pnsa 2
-795.977
Jurs Pnsa 3
-52.2774
Jurs Ppsa 1
65.6951
Jurs Ppsa 3
3.94639
Jurs Wnsa 1
228.62
Jurs Wnsa 2
-407.633
Jurs Wnsa 3
-26.7721
Jurs Wpsa 1
33.6436
Jurs Wpsa 3
2.02101
Num Pi Bonds
0
Admet Psa 2 D
59.491
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.261
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.056
Es Sum Sss Nh
0
Es Sum Ssss C
-0.31
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
3.999
Admet Ext Ppb
0.27804
Drug Likeness
0.832
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
2
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
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
22
Organic Count
24
Rad Of Gyration
3.11962
Shadow Xyfrac
0.63023
Shadow Xzfrac
0.61434
Shadow Yzfrac
0.62333
Strain Energy
36.44
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
324.136
Molecular Sasa
515.308
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.0247
Shadow Ylength
7.97155
Shadow Zlength
5.81129
Admet Bbb Level
1
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C=C(C=C4)O)O)C
Molecular Savol
453.646
Molecule Weight
324.4
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.0278
Admet Solubility
-4.845
Canonical Smiles
CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C=C(C=C4)O)O)C
Herb Alias Names
59870-68-7UNII-HOC5567T414-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diolCHEBI:5369HOC5567T414-(3,4-Dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-1,3-benzenediolMFCD03427694DTXSID002085891,3-Benzenediol, 4-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-, (R)-
Minimized Energy
8.14
Molecular Weight
324.140
Molecular Volume
259.65
Molecular Weight
324.37
Num Macro Chains
0
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
99.7158
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.736
Admet Ext Hepatotoxic
-2.77379
Admet Unknown Alog P98
0
Molecular Surface Area
319.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
58.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.193
Admet Ext Ppb Applicability#Md
13.6335
Fda Maximum Daily Dose (Fdamdd)
0.915
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7863
Admet Ext Ppb Applicability#Mdpvalue
0.000511
Molecular Fractional Polar Surface Area
0.184
Admet Ext Hepatotoxic Applicability#Md
10.7653
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.012728
Quantitative Estimate Of Drug Likeness（Qed）
0.832