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Herb: 3Ingredient: 1Reference: 1Target: 5Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20525
- Core Entity Id
- 25996
- Source Entity Count
- 1
- Preferred Name
- Glycycoumarin
- Name En
- Pubchem Id
- 5317756
- Smiles Canonical
- CC(=CCC1=C(C2=C(C=C1O)OC(=O)C(=C2)C3=C(C=C(C=C3)O)O)OC)C
- Molecular Formula
- C21H20O6
- Molecular Weight
- 368.3850
- Inchikey
- NZYSZZDSYIBYLC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3
- Isomeric Smiles
- CC(=CCC1=C(C2=C(C=C1O)OC(=O)C(=C2)C3=C(C=C(C=C3)O)O)OC)C
- Cas Id
- 94805-82-0
- Ob Score
- 23.5619
- Mol Logp
- 4.0941
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4740
- Polar Surface Area
- 75.9900
- Molecular Volume
- 279.2000
- Alogp
- 4.7340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glycycoumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glycycoumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glycycoumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glycycoumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glycycoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(2,4-Dihydroxy-phenyl)-7-hydroxy-5-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2,4-Dihydroxy-phenyl)-7-hydroxy-5-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2,4-Dihydroxy-phenyl)-7-hydroxy-5-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
94805-82-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
94805-82-0
Role
alias
Source
HERB_v2
Preferred
No
Name
94805-82-0
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSW00
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-060354
Role
alias
Source
TCMBank
Preferred
No
Name
AK168532
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS026674269
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50325943
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69087
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69087
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69087
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1223642
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1223642
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1223642
Role
alias
Source
itcmdb_public
Preferred
No
Name
CWQ2B8G346
Role
alias
Source
itcmdb_public
Preferred
No
Name
CWQ2B8G346
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20241630
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20241630
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20241630
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycocoumarin - Glycyrrhiza uralensis (liquorice)
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycocoumarin - Glycyrrhiza uralensis (liquorice)
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12160018
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-101-203
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL759406
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC15262009
Role
alias
Source
TCMBank
Preferred
No
Name
glycycoumarin
Role
alias
Source
TCMBank
Preferred
No
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
Aliases
Additional names normalized into the restored final schema.
3-(2,4-Dihydroxy-phenyl)-7-hydroxy-5-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-2-one3-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9CI3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-2-chromenone3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)chromen-2-one3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)coumarin94805-82-0AC1NSW00AIDS-060354AK168532AKOS026674269BDBM50325943CHEBI:69087CHEMBL1223642CWQ2B8G346DTXSID20241630Glycocoumarin - Glycyrrhiza uralensis (liquorice)LMPK12160018MolPort-039-101-203SCHEMBL759406ZINC15262009甘草GAN CAOUral Licorice
Cross References
Trusted external identifiers retained for this final record.
Cas
94805-82-0
Hit
C0766
Herb
HBIN028174
Npass
NPC310370
Tcmid
8832
Tcmsp
MOL004878
Sym Map
SMIT06725SMIT15649
Pub Chem
5317756
Tcmbank
TCMBANKIN036868TCMBANKIN050855
Etcm Ingredient
Glycycoumarin
Itcmdb Generated
ITX-INGREDIENT-B70F08297F52ITX-INGREDIENT-B6D1E7CF59CC
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.08505
Jx
2.13166
Jy
2.21815
Bic
0.78416
Cic
0.61538
Phi
5.15464
Sic
0.86907
Log D
4.376
Sc 0
26
Sc 1
28
Sc 2
40
Alog P
4.734
Chi 0
18.8446
Chi 1
12.4179
Chi 2
11.3822
In Ch I
InChI=1S/C21H20O6/c1-11(2)4-6-14-18(24)10-19-16(20(14)26-3)9-15(21(25)27-19)13-7-5-12(22)8-17(13)23/h4-5,7-10,22-24H,6H2,1-3H3
Mol Wt
368.3850000000001
Pmi X
150.735
Cas Id
94805-82-0
Energy
60.81
Sc 3 C
10
Sc 3 P
54
Smiles
CC(=CCC1=C(C2=C(C=C1O)OC(=O)C(=C2)C3=C(C=C(C=C3)O)O)OC)C
Zagreb
136
37 Flag
37
Chi 3 C
1.96243
Chi 3 P
9.33711
Chi V 0
14.8677
Chi V 1
8.20448
Chi V 2
6.26958
C Count
21
Kappa 1
20.727
Kappa 2
9
Kappa 3
4.54321
Mol Log P
4.094100000000004
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
100.094
Chi 3 Ch
0
Dipole X
3.26657
Dipole Y
-1.13685
Dipole Z
0.00073
Iac Mean
1.38689
In Ch Ikey
NZYSZZDSYIBYLC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
23.56188323.5618832723.562
Suppress
1
Tcm Name
甘草
Admet Bbb
0.094
Chi V 3 C
0.87429
Chi V 3 P
4.18519
Es Sum D O
12.386
Es Sum T N
0
E Adj Equ
372.738
E Adj Mag
505.754
Hba Count
3
Hbd Count
2
Iac Total
63.797
Jurs Rasa
0.75826
Jurs Rncg
0.17194
Jurs Rncs
6.04272
Jurs Rpcg
0.36457
Jurs Rpcs
3.43415
Jurs Rpsa
0.24173
Jurs Sasa
546.91
Jurs Tasa
414.7
Jurs Tpsa
132.209
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
102.675
Shadow Xz
49.3453
Shadow Yz
24.1003
Shadow Nu
5.0599
Tcm Name2
GAN CAO
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/甘草/Glycyrrhiza uralensis/structure/glycycoumarin.mol2
Reference
2, 1678, 1680, 1701, 1702
Chi V 3 Ch
0
Dipole Mag
3.45874
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
20.414
Es Sum Ss O
10.902
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.228
Kappa 2 Am
7.35248
Kappa 3 Am
3.54715
Num Hdonors
3
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.976
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.206
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.604
Es Sum Dss C
0.742
Es Sum S Ch3
5.449
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-259.01
Jurs Dpsa 3
61.4993
Jurs Fnsa 1
0.73679
Jurs Fnsa 2
-1.54447
Jurs Fnsa 3
-0.097
Jurs Fpsa 1
0.2632
Jurs Fpsa 2
0.2155
Jurs Fpsa 3
0.01545
Jurs Pnsa 1
402.96
Jurs Pnsa 2
-844.682
Jurs Pnsa 3
-53.045
Jurs Ppsa 1
143.95
Jurs Ppsa 3
8.45428
Jurs Wnsa 1
220.383
Jurs Wnsa 2
-461.964
Jurs Wnsa 3
-29.0108
Jurs Wpsa 1
78.7274
Jurs Wpsa 3
4.62372
Num Pi Bonds
0
Tcm Name En
Ural Licorice
Admet Psa 2 D
76.791
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
0.484
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
5
Num H Donors
2
Admet Alog P98
4.734
Admet Ext Ppb
3.67502
Drug Likeness
0.474
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
3
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
20
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.32812
Shadow Xyfrac
0.67254
Shadow Xzfrac
0.84291
Shadow Yzfrac
0.79876
Strain Energy
44.2
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
352.131
Molecular Sasa
564.58
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.2109
Shadow Ylength
8.87039
Shadow Zlength
3.40142
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=C(C2=C(C=C1O)OC(=O)C(=C2)C3=C(C=C(C=C3)O)O)OC)C
Molecular Savol
498.644
Molecule Weight
368.41
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.29758
Admet Solubility
-5.208
Canonical Smiles
CC(=CCC1=C(C2=C(C=C1O)OC(=O)C(=C2)C3=C(C=C(C=C3)O)O)OC)C
Herb Alias Names
94805-82-0CWQ2B8G346CHEBI:690873-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)chromen-2-one3-(2,4-Dihydroxy-phenyl)-7-hydroxy-5-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-2-oneCHEMBL1223642DTXSID202416303-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-oneGlycocoumarin - Glycyrrhiza uralensis (liquorice)
Minimized Energy
16.61
Molecular Weight
368.130
Molecular Volume
279.2
Molecular Weight
368.38
Molecule Formula
C21H20O6
Num Macro Chains
0
Molecular Formula
C21H20O6
Molecular Formula
C21H20O6
Molecular Formula
C21H20O6
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6725.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.689
Admet Ext Hepatotoxic
2.33203
Admet Unknown Alog P98
0
Molecular Surface Area
361.72
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
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.224
Admet Ext Ppb Applicability#Md
13.3027
Fda Maximum Daily Dose (Fdamdd)
0.643
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.1457
Admet Ext Ppb Applicability#Mdpvalue
0.001891
Molecular Fractional Polar Surface Area
0.21
Admet Ext Hepatotoxic Applicability#Md
13.678
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.474