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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20253
- Core Entity Id
- 25692
- Source Entity Count
- 1
- Preferred Name
- Glabranin
- Name En
- Pubchem Id
- 124049
- Smiles Canonical
- CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=CC=C3)C
- Molecular Formula
- C20H20O4
- Molecular Weight
- 324.3760
- Inchikey
- DAWSYIQAGQMLFS-SFHVURJKSA-N
- Inchi
- InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1
- Isomeric Smiles
- CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3)C
- Cas Id
- 41983-91-9
- Ob Score
- 52.8957
- Mol Logp
- 4.3130
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8260
- Polar Surface Area
- 66.7600
- Molecular Volume
- 269.2500
- Alogp
- 4.4720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glabranin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Glabranin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glabranin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glabranin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glabranin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glabranin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glabranine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glabranine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glabranine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glabranine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
光果甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
光果甘草;美洲甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG GUO GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GUANG GUO GAN CAO;MEI ZHOU GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Licorice ;Scale Licorice*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenylchroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2s)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-2,3-dihydro-4h-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2s)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-2,3-dihydro-4h-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2,3-Dihydro-5,7-dihydroxy-8-(3-methyl-2-butenyl)-2-phenyl-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
41983-91-9
Role
alias
Source
HERB_v2
Preferred
No
Name
41983-91-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
41983-91-9
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-8-(3-methyl-2-butenyl)-2-phenyl-, (2S)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-8-(3-methyl-2-butenyl)-2-phenyl-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
8-Prenylpinocembrin
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Prenylpinocembrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-dimethylallylpinocembrin
Role
alias
Source
HERB_v2
Preferred
No
Name
8-dimethylallylpinocembrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS095899
Role
alias
Source
TCMBank
Preferred
No
Name
C09752
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5368
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5368
Role
alias
Source
HERB_v2
Preferred
No
Name
Glabranin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glabranin
Role
alias
Source
HERB_v2
Preferred
No
Name
Glabranine
Role
alias
Source
HERB_v2
Preferred
No
Name
Glabranine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00017206-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142379-01
Role
alias
Source
TCMBank
Preferred
No
Name
ST024709
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00074
Role
alias
Source
itcmdb_public
Preferred
No
Name
TNP00074
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00074
Role
alias
Source
HERB_v2
Preferred
No
Name
TimTec1_002029
Role
alias
Source
itcmdb_public
Preferred
No
Name
TimTec1_002029
Role
alias
Source
HERB_v2
Preferred
No
Name
TimTec1_002029
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00113294
Role
alias
Source
TCMBank
Preferred
No
Name
glabranin
Role
alias
Source
TCMBank
Preferred
No
Name
glabranine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Glabranine光果甘草光果甘草;美洲甘草GUANG GUO GAN CAOGUANG GUO GAN CAO;MEI ZHOU GAN CAOLicoriceLicorice ;Scale Licorice*(2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one(2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-4-chromanone(2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenylchroman-4-one(2s)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-2,3-dihydro-4h-chromen-4-one(S)-2,3-Dihydro-5,7-dihydroxy-8-(3-methyl-2-butenyl)-2-phenyl-4H-1-benzopyran-4-one41983-91-94H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-8-(3-methyl-2-butenyl)-2-phenyl-, (2S)-4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-8-(3-methyl-2-butenyl)-2-phenyl-, (S)-8-Prenylpinocembrin8-dimethylallylpinocembrinAIDS095899C09752CHEBI:5368NCGC00017206-01NCGC00142379-01ST024709TNP00074TimTec1_002029ZINC00113294
Cross References
Trusted external identifiers retained for this final record.
Cas
41983-91-9
Herb
HBIN027842HBIN027843
Npass
NPC37496NPC76372
Tcmid
257018486
Tcmsp
MOL004910
Sym Map
SMIT06751
Tcm Id
227364001
Pub Chem
124049
Tcmbank
TCMBANKIN038596TCMBANKIN055974TCMBANKIN058806
Etcm Ingredient
GlabraninGlabranine
Itcmdb Generated
ITX-INGREDIENT-0A8EAE9B63D0ITX-INGREDIENT-5D614D3161ADITX-INGREDIENT-79C6B1EC2320ITX-INGREDIENT-E4253C4D04CA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60538
Jx
2.03189
Jy
2.10211
Bic
0.70868
Cic
0.97957
Phi
4.62269
Sic
0.78635
Log D
4.469
Sc 0
24
Sc 1
26
Sc 2
37
Type
Other ingredients
Alog P
4.472
Chi 0
17.2672
Chi 1
11.4692
Chi 2
10.6734
In Ch I
InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1
Mol Wt
324.376
Pmi X
285.879
Cas Id
41983-91-9
Energy
39.52
Sc 3 C
9
Sc 3 P
49
Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=CC=C3)Cc1(O[H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C3=O)c3c(O[H])c1[H]
Zagreb
126
Chi 3 C
1.83196
Chi 3 P
8.47622
Chi V 0
13.7439
Chi V 1
7.93015
Chi V 2
6.22757
Kappa 1
18.7811
Kappa 2
8.13148
Kappa 3
4.23323
Mol Log P
4.313000000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
92.978
Chi 3 Ch
0
Dipole X
-4.4191
Dipole Y
1.76225
Dipole Z
0.16607
Iac Mean
1.34858
In Ch Ikey
DAWSYIQAGQMLFS-SFHVURJKSA-N
Is Chiral
0
Ob Score
52.89565552.8956550852.896
Suppress
0
Tcm Name
光果甘草光果甘草;美洲甘草
Admet Bbb
0.154
Chi V 3 C
0.87142
Chi V 3 P
4.13544
Es Sum D O
12.554
Es Sum T N
0
E Adj Equ
336.856
E Adj Mag
459.5
Hba Count
2
Hbd Count
2
Iac Total
59.3379
Jurs Rasa
0.77764
Jurs Rncg
0.18747
Jurs Rncs
6.54853
Jurs Rpcg
0.25564
Jurs Rpcs
1.85231
Jurs Rpsa
0.22235
Jurs Sasa
524.271
Jurs Tasa
407.696
Jurs Tpsa
116.575
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
95.0359
Shadow Xz
43.0964
Shadow Yz
35.2857
Shadow Nu
3.49276
Tcm Name2
GUANG GUO GAN CAOGUANG GUO GAN CAO;MEI ZHOU GAN CAO
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/3393.mol2/TCM_database/2007_3d_all/08487.mol2
Reference
2, 658, 6602, 658, 660, 4685
Chi V 3 Ch
0
Dipole Mag
4.7604
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
20.312
Es Sum Ss O
6.043
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.583
Kappa 2 Am
6.69027
Kappa 3 Am
3.33887
Num Hdonors
2
Num Chains
6
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
10.713
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.572
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.95
Es Sum Dss C
0.915
Es Sum S Ch3
3.921
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-382.254
Jurs Dpsa 3
61.0489
Jurs Fnsa 1
0.86455
Jurs Fnsa 2
-1.66211
Jurs Fnsa 3
-0.10608
Jurs Fpsa 1
0.13544
Jurs Fpsa 2
0.0904
Jurs Fpsa 3
0.01036
Jurs Pnsa 1
453.263
Jurs Pnsa 2
-871.392
Jurs Pnsa 3
-55.613
Jurs Ppsa 1
71.0087
Jurs Ppsa 3
5.43589
Jurs Wnsa 1
237.633
Jurs Wnsa 2
-456.846
Jurs Wnsa 3
-29.1563
Jurs Wpsa 1
37.2278
Jurs Wpsa 3
2.84988
Num Pi Bonds
0
Tcm Name En
LicoriceLicorice ;Scale Licorice*
Admet Psa 2 D
67.861
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.6
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.419
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
4.472
Admet Ext Ppb
3.45106
Drug Likeness
0.826
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
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
17
Organic Count
24
Rad Of Gyration
2.924
Shadow Xyfrac
0.57818
Shadow Xzfrac
0.76257
Shadow Yzfrac
0.74979
Strain Energy
34.3
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
324.136
Molecular Sasa
532.698
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0496
Shadow Ylength
11.6993
Shadow Zlength
4.02248
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3)C
Molecular Savol
469.127
Molecule Weight
324.4
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
4.42646
Admet Solubility
-4.845
Canonical Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=CC=C3)C
Herb Alias Names
41983-91-9Glabranine8-Prenylpinocembrin(2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-oneCHEBI:5368TNP00074(2s)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-2,3-dihydro-4h-chromen-4-one8-dimethylallylpinocembrinTimTec1_002029
Minimized Energy
5.22
Molecular Weight
324.140
Molecular Volume
269.25
Molecular Weight
324.37324.37g/mol
Num Macro Chains
0
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.213
Admet Ext Hepatotoxic
-3.01191
Admet Unknown Alog P98
0
Molecular Surface Area
330.57
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
66.76
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.226
Admet Ext Ppb Applicability#Md
12.001
Fda Maximum Daily Dose (Fdamdd)
0.2060.853
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.7518
Admet Ext Ppb Applicability#Mdpvalue
0.094484
Molecular Fractional Polar Surface Area
0.201
Admet Ext Hepatotoxic Applicability#Md
13.423
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000004
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.826