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Herb: 6Ingredient: 1Target: 12Links: 18
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20268
- Core Entity Id
- 25708
- Source Entity Count
- 1
- Preferred Name
- Glabrone
- Name En
- Pubchem Id
- 5317652
- Smiles Canonical
- Cc1ccc2c(c1O)C=CC(C)(C)O2
- Molecular Formula
- C20H16O5
- Molecular Weight
- 336.3430
- Inchikey
- COLMVFWKLOZOOP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H16O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-10,21-22H,1-2H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=C(C3=O)C=CC(=C4)O)C
- Cas Id
- 60008-02-8
- Ob Score
- 52.5120
- Mol Logp
- 4.0554
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7000
- Polar Surface Area
- 29.4600
- Molecular Volume
- 160.5200
- Alogp
- 2.8610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glabrone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glabrone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glabrone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glabrone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
glabrone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Glycyrrhiza glabra
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Radix Glycyrrhizae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-3-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-3-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5',7-Dihydroxy-2',2'-dimethyl-2'H,4H-[3,6'-bichromen]-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5',7-Dihydroxy-2',2'-dimethyl-2'H,4H-[3,6'-bichromen]-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
60008-02-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
60008-02-8
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
9U4M81SWUK
Role
alias
Source
itcmdb_public
Preferred
No
Name
9U4M81SWUK
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30208714
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30208714
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eurycarpin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Eurycarpin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Morusin hydroperoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Morusin hydroperoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9U4M81SWUK
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9U4M81SWUK
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
光果甘草;胀果甘草;黄甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG GUO GAN CAO;ZHANG GUO GAN CAO;HUANG GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Licorice ;Inflated Licorice ;Yel low Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
甘草Glycyrrhiza glabraRadix Glycyrrhizae4H-1-Benzopyran-4-one, 7-hydroxy-3-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-5',7-Dihydroxy-2',2'-dimethyl-2'H,4H-[3,6'-bichromen]-4-one60008-02-87-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one9U4M81SWUKDTXSID30208714Eurycarpin BMorusin hydroperoxideUNII-9U4M81SWUK13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal光果甘草;胀果甘草;黄甘草GUANG GUO GAN CAO;ZHANG GUO GAN CAO;HUANG GAN CAOLicorice ;Inflated Licorice ;Yel low Licorice
Cross References
Trusted external identifiers retained for this final record.
Cas
60008-02-8
Herb
HBIN027857HBIN035793
Npass
NPC266572
Tcmid
383708500
Tcmsp
MOL004912
Sym Map
SMIT06753
Pub Chem
5317652
Tcmbank
TCMBANKIN043778TCMBANKIN059489TCMBANKIN055976
Etcm Ingredient
Glabrone
Itcmdb Generated
ITX-INGREDIENT-56BF4799FA1AITX-INGREDIENT-9DCDF3357260ITX-INGREDIENT-EBF9C1B65EB4
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.95021
Jx
2.50034
Jy
2.58312
Bic
0.6945
Cic
0.85714
Phi
1.9798
Sic
0.77487
Log D
2.861
Sc 0
14
Sc 1
15
Sc 2
23
Type
Other ingredients
Alog P
2.861
Chi 0
10.3449
Chi 1
6.4948
Chi 2
6.74469
In Ch I
InChI=1S/C20H16O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-10,21-22H,1-2H3
Mol Wt
336.343
Pmi X
45.155
Cas Id
60008-02-8
Energy
22.9
Sc 3 C
8
Sc 3 P
28
Smiles
c1(C([H])([H])[H])c([H])c([H])c(OC(C([H])([H])[H])(C([H])([H])[H])C([H])=C2[H])c2c1O[H]
Zagreb
76
37 Flag
37
Chi 3 C
1.938
Chi 3 P
5.14043
Chi V 0
8.66486
Chi V 1
4.70322
Chi V 2
4.18172
C Count
12
Kappa 1
10.5155
Kappa 2
3.53875
Kappa 3
2.0204
Mol Log P
4.055400000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
57.185
Chi 3 Ch
0
Dipole X
1.10092
Dipole Y
0.81481
Dipole Z
-0.09283
Iac Mean
1.29583
In Ch Ikey
COLMVFWKLOZOOP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
52.51252.51217419
Suppress
0
Tcm Name
甘草
Admet Bbb
0.26
Chi V 3 C
1.05983
Chi V 3 P
2.40318
Es Sum D O
0
Es Sum T N
0
E Adj Equ
164.414
E Adj Mag
254.084
Hba Count
1
Hbd Count
1
Iac Total
36.2834
Jurs Rasa
0.85772
Jurs Rncg
0.35842
Jurs Rncs
14.5168
Jurs Rpcg
0.29965
Jurs Rpcs
0
Jurs Rpsa
0.14227
Jurs Sasa
353.957
Jurs Tasa
303.598
Jurs Tpsa
50.3587
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
50.4695
Shadow Xz
38.1081
Shadow Yz
25.4964
Shadow Nu
1.85671
Tcm Name2
Glycyrrhiza glabra
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/甘草/Glycyrrhiza glabra/structure/glabrone.mol2
Reference
2379660
Chi V 3 Ch
0
Dipole Mag
1.3728
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
9.782
Es Sum Ss O
5.708
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.4356
Kappa 2 Am
2.93751
Kappa 3 Am
1.61866
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.762
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.718
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.87
Es Sum Dss C
0
Es Sum S Ch3
5.857
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-317.728
Jurs Dpsa 3
30.1033
Jurs Fnsa 1
0.94882
Jurs Fnsa 2
-0.95268
Jurs Fnsa 3
-0.08143
Jurs Fpsa 1
0.05117
Jurs Fpsa 2
0.01497
Jurs Fpsa 3
0.00362
Jurs Pnsa 1
335.843
Jurs Pnsa 2
-337.207
Jurs Pnsa 3
-28.8199
Jurs Ppsa 1
18.1145
Jurs Ppsa 3
1.28338
Jurs Wnsa 1
118.874
Jurs Wnsa 2
-119.357
Jurs Wnsa 3
-10.201
Jurs Wpsa 1
6.41174
Jurs Wpsa 3
0.45426
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
29.745
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.284
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
2.861
Admet Ext Ppb
0.061321
Drug Likeness
0.7
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
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
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
11
Organic Count
14
Rad Of Gyration
1.90844
Shadow Xyfrac
0.65151
Shadow Xzfrac
0.59757
Shadow Yzfrac
0.61111
Strain Energy
16.3
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
190.099
Molecular Sasa
364.604
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8814
Shadow Ylength
7.11901
Shadow Zlength
5.86056
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=C(C3=O)C=CC(=C4)O)C
Molecular Savol
319.636
Molecule Weight
336.36
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.67472
Admet Solubility
-3.382
Canonical Smiles
CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=C(C3=O)C=CC(=C4)O)C
Herb Alias Names
60008-02-8Morusin hydroperoxideEurycarpin BUNII-9U4M81SWUK7-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one9U4M81SWUKDTXSID302087144H-1-Benzopyran-4-one, 7-hydroxy-3-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-5',7-Dihydroxy-2',2'-dimethyl-2'H,4H-[3,6'-bichromen]-4-one
Minimized Energy
6.6
Molecular Weight
336.100
Molecular Volume
160.52
Molecular Weight
190.238
Num Macro Chains
0
Molecular Formula
C20H16O5
Molecular Formula
C12H14O2
Molecular Formula
C20H16O5
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.985
Admet Ext Hepatotoxic
-2.10613
Admet Unknown Alog P98
0
Molecular Surface Area
211.31
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.159
Admet Ext Ppb Applicability#Md
12.5313
Fda Maximum Daily Dose (Fdamdd)
0.847
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.3623
Admet Ext Ppb Applicability#Mdpvalue
0.024474
Molecular Fractional Polar Surface Area
0.139
Admet Ext Hepatotoxic Applicability#Md
11.038
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000128
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005489
Quantitative Estimate Of Drug Likeness（Qed）
0.700