ITCMDBv1
IngredientID 20561

Glyzaglabrin

C16H10O6

Back to Browse

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: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20561
Core Entity Id
26037
Source Entity Count
1
Preferred Name
Glyzaglabrin
Name En
Pubchem Id
5317777
Smiles Canonical
C1OC2=C(O1)C(=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O
Molecular Formula
C16H10O6
Molecular Weight
298.2500
Inchikey
GRMSSCUVELGNHC-UHFFFAOYSA-N
Inchi
InChI=1S/C16H10O6/c17-8-1-2-10-13(5-8)20-6-11(14(10)18)9-3-4-12-16(15(9)19)22-7-21-12/h1-6,17,19H,7H2
Isomeric Smiles
C1OC2=C(O1)C(=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O
Cas Id
Ob Score
61.0689
Mol Logp
2.5999
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.7180
Polar Surface Area
85.2200
Molecular Volume
207.1700
Alogp
2.1500

Names

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

Name
Glyzaglabrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glyzaglabrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glyzaglabrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glyzaglabrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glyzaglabrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
甘草
Role
TCM_name
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
Name
65242-64-0
Role
alias
Source
HERB_v2
Preferred
No
Name
65242-64-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,2'-Dihydroxy-3',4'-methylenedioxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
7,2'-Dihydroxy-3',4'-methylenedioxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-3-(4-hydroxy-1,3-benzodioxol-5-yl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-3-(4-hydroxy-1,3-benzodioxol-5-yl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(4-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(4-hydroxy-1,3-benzodioxol-5-yl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
C03662
Role
alias
Source
itcmdb_public
Preferred
No
Name
C03662
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174835
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174835
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501164335
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501164335
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12050085
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12050085
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-(4-hydroxy-1,3-benzodioxol-5-yl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(4-hydroxy-1,3-benzodioxol-5-yl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSW1C
Role
alias
Source
TCMBank
Preferred
No
Name
glyzaglabrin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

甘草GAN CAOUral Licorice65242-64-07,2'-Dihydroxy-3',4'-methylenedioxyisoflavone7-Hydroxy-3-(4-hydroxy-1,3-benzodioxol-5-yl)-4H-1-benzopyran-4-one7-hydroxy-3-(4-hydroxy-1,3-benzodioxol-5-yl)chromen-4-oneC03662CHEBI:174835DTXSID501164335LMPK120500857-hydroxy-3-(4-hydroxy-1,3-benzodioxol-5-yl)-4-chromenone7-hydroxy-3-(4-hydroxy-1,3-benzodioxol-5-yl)chromoneAC1NSW1C

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028214
Npass
NPC64885
Tcmid
8861
Tcmsp
MOL004907
Sym Map
SMIT06749SMIT15661
Pub Chem
5317777
Tcmbank
TCMBANKIN028961TCMBANKIN039051
Etcm Ingredient
Glyzaglabrin
Itcmdb Generated
ITX-INGREDIENT-27EE8B020F60ITX-INGREDIENT-39AA6456F228

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.73215
Jx
1.73527
Jy
1.83095
Bic
0.73986
Cic
0.72727
Phi
2.93037
Sic
0.83691
Log D
1.791
Sc 0
22
Sc 1
25
Sc 2
37
Alog P
2.15
Chi 0
15.2672
Chi 1
10.6479
Chi 2
9.89763
In Ch I
InChI=1S/C16H10O6/c17-8-1-2-10-13(5-8)20-6-11(14(10)18)9-3-4-12-16(15(9)19)22-7-21-12/h1-6,17,19H,7H2
Mol Wt
298.2499999999999
Pmi X
73.0542
Energy
51.55
Sc 3 C
9
Sc 3 P
53
Smiles
C1OC2=C(O1)C(=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O
Zagreb
124
Chi 3 C
1.55123
Chi 3 P
9.01419
Chi V 0
11.1986
Chi V 1
6.51415
Chi V 2
4.85447
Kappa 1
15.5232
Kappa 2
6.13586
Kappa 3
2.70558
Mol Log P
2.599900000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
74.895
Chi 3 Ch
0
Dipole X
-5.71725
Dipole Y
0.57351
Dipole Z
0.00032
Iac Mean
1.47721
In Ch Ikey
GRMSSCUVELGNHC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
61.0688863161.069
Suppress
1
Tcm Name
甘草
Admet Bbb
-0.846
Chi V 3 C
0.56685
Chi V 3 P
3.56141
Es Sum D O
12.567
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
4
Hbd Count
2
Iac Total
47.2709
Jurs Rasa
0.60008
Jurs Rncg
0.17129
Jurs Rncs
8.95638
Jurs Rpcg
0.18394
Jurs Rpcs
1.33283
Jurs Rpsa
0.39991
Jurs Sasa
447.967
Jurs Tasa
268.819
Jurs Tpsa
179.148
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
80.2154
Shadow Xz
44.6544
Shadow Yz
19.3423
Shadow Nu
4.63341
Tcm Name2
GAN CAO
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/3517.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
5.74594
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
19.703
Es Sum Ss O
15.758
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.3224
Kappa 2 Am
4.83906
Kappa 3 Am
2.02183
Num Hdonors
2
Num Chains
4
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
7.436
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.364
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.251
Es Sum Dss C
-0.107
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
-184.22
Jurs Dpsa 3
78.7481
Jurs Fnsa 1
0.70561
Jurs Fnsa 2
-1.48639
Jurs Fnsa 3
-0.14166
Jurs Fpsa 1
0.29438
Jurs Fpsa 2
0.31673
Jurs Fpsa 3
0.03413
Jurs Pnsa 1
316.094
Jurs Pnsa 2
-665.851
Jurs Pnsa 3
-63.455
Jurs Ppsa 1
131.873
Jurs Ppsa 3
15.2931
Jurs Wnsa 1
141.6
Jurs Wnsa 2
-298.279
Jurs Wnsa 3
-28.4258
Jurs Wpsa 1
59.0749
Jurs Wpsa 3
6.85082
Num Pi Bonds
0
Tcm Name En
Ural Licorice
Admet Psa 2 D
85.722
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.025
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
2.15
Admet Ext Ppb
-0.162756
Drug Likeness
0.718
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
1
Es Count Dss C
2
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
6
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
21
Organic Count
22
Rad Of Gyration
3.68135
Shadow Xyfrac
0.69346
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.77477
Strain Energy
40.46
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
298.048
Molecular Sasa
457.26
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.757
Shadow Ylength
7.34107
Shadow Zlength
3.40073
Admet Bbb Level
3
Isomeric Smiles
C1OC2=C(O1)C(=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O
Molecular Savol
409.999
Molecule Weight
298.26
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.10621
Admet Solubility
-3.464
Canonical Smiles
C1OC2=C(O1)C(=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O
Herb Alias Names
7,2'-Dihydroxy-3',4'-methylenedioxyisoflavone65242-64-0CHEBI:1748357-hydroxy-3-(4-hydroxy-1,3-benzodioxol-5-yl)chromen-4-oneDTXSID501164335LMPK12050085C036627-Hydroxy-3-(4-hydroxy-1,3-benzodioxol-5-yl)-4H-1-benzopyran-4-one
Minimized Energy
11.09
Molecular Weight
298.050
Molecular Volume
207.17
Molecular Weight
298.25 g/mol
Molecule Formula
C16H10O6
Num Macro Chains
0
Molecular Formula
C16H10O6
Molecular Formula
C16H10O6
Molecular Formula
C16H10O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6749.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.109
Admet Ext Hepatotoxic
3.17538
Admet Unknown Alog P98
0
Molecular Surface Area
261.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
85.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.289
Admet Ext Ppb Applicability#Md
10.0894
Fda Maximum Daily Dose (Fdamdd)
0.087
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.64295
Admet Ext Ppb Applicability#Mdpvalue
0.882137
Molecular Fractional Polar Surface Area
0.325
Admet Ext Hepatotoxic Applicability#Md
8.29093
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.190608
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.79247
Quantitative Estimate Of Drug Likeness（Qed）
0.718