Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 1Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25089
- Core Entity Id
- 31081
- Source Entity Count
- 1
- Preferred Name
- Luteolin-4'-o-glucoside
- Name En
- Pubchem Id
- 12304737
- Smiles Canonical
- C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C21H20O11
- Molecular Weight
- 448.3800
- Inchikey
- UHNXUSWGOJMEFO-QNDFHXLGSA-N
- Inchi
- InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2445
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2790
- Polar Surface Area
- 186.3600
- Molecular Volume
- 323.4400
- Alogp
- 0.2380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Luteolin-4'-Beta-D-Glucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Luteolin-4'-O-Glucoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Luteolin-4'-Beta-D-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Luteolin-4'-O-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Luteolin-4'-O-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Luteolin-4'-beta-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Luteolin-4'-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Luteolin-4'-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Luteolin-4'-o-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Luteolin-4'-o-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
luteolin-4'-beta-d-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鸡眼草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI YAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Striate Kummerowia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3',4',5,7-Tetrahydroxyflavone 4'-.beta.-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
3',4',5,7-Tetrahydroxyflavone 4'-.beta.-D-glucoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl beta-D-glucopyranoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-[4-(.beta.-D-glucopyranosyloxy)-3-hydroxyphenyl]-5,7-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-[4-(.beta.-D-glucopyranosyloxy)-3-hydroxyphenyl]-5,7-dihydroxy-
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,7,3'-trihydroxyflavone 4'-O-beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,3'-trihydroxyflavone 4'-O-beta-D-glucopyranoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,7-DIHYDROXY-2-(3-HYDROXY-4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)CHROMEN-4-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-DIHYDROXY-2-(3-HYDROXY-4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)CHROMEN-4-ONE
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
6920-38-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6920-38-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSXO6
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSXO6
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:68986
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:68986
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:68986
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:68986
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL459822
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL459822
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL459822
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL459822
Role
alias
Source
TCMBank
Preferred
No
Name
Luteolin 4'-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteolin 4'-O-glucoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
Luteolin 4a(2)-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteolin 4a(2)-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteolin-4'Glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteolin-4'Glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteolin-4'Glucoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
Luteolin-4'Glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-1465906005
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-1465906005
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-019-936-842
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-019-936-842
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL293542
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL293542
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL293542
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL293542
Role
alias
Source
TCMBank
Preferred
No
Name
UHNXUSWGOJMEFO-QNDFHXLGSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UHNXUSWGOJMEFO-QNDFHXLGSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC4349517
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC4349517
Role
alias
Source
TCMBank
Preferred
No
Name
luteolin-4'-o-beta-d-glucopyranoside
Role
alias
Source
SymMap_v2
Preferred
No
Name
luteolin-4'-o-beta-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
luteolin-4'-o-beta-d-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
luteolin-4'-o-beta-d-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
luteolin-4'-o-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
luteolin-4'-o-glucoside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Luteolin-4'-Beta-D-Glucoside鸡眼草JI YAN CAOStriate Kummerowia3',4',5,7-Tetrahydroxyflavone 4'-.beta.-D-glucoside4-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl beta-D-glucopyranoside4H-1-Benzopyran-4-one, 2-[4-(.beta.-D-glucopyranosyloxy)-3-hydroxyphenyl]-5,7-dihydroxy-5,7,3'-trihydroxyflavone 4'-O-beta-D-glucopyranoside5,7-DIHYDROXY-2-(3-HYDROXY-4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)CHROMEN-4-ONE5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chromen-4-one6920-38-3AC1NSXO6CHEBI:68986CHEMBL459822Luteolin 4'-O-glucosideLuteolin 4a(2)-O-glucosideLuteolin-4'GlucosideMCULE-1465906005MolPort-019-936-842SCHEMBL293542UHNXUSWGOJMEFO-QNDFHXLGSA-NZINC4349517luteolin-4'-o-beta-d-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033812HBIN033815
Npass
NPC191306NPC207339
Tcmid
1313825549
Sym Map
SMIT16372SMIT18901
Tcm Id
203312033223262
Pub Chem
1230473712304738459339335319116
Tcmbank
TCMBANKIN037657TCMBANKIN038003
Etcm Ingredient
Luteolin-4'-beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-B6904B8A4DA5
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.15563
Jx
1.48802
Jy
1.58378
Bic
0.76583
Cic
0.84436
Phi
6.20161
Sic
0.83112
Log D
0.216
Sc 0
32
Sc 1
35
Sc 2
52
Type
Other ingredients
Alog P
0.238
Chi 0
23.154
Chi 1
15.1888
Chi 2
14.3877
In Ch I
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
Mol Wt
448.3800000000001
Pmi X
227.952
Energy
33.74
Sc 3 C
14
Sc 3 P
71
Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Zagreb
174
Chi 3 C
2.68424
Chi 3 P
12.5532
Chi V 0
16.3214
Chi V 1
9.49691
Chi V 2
7.31056
Kappa 1
25.1037
Kappa 2
10.318
Kappa 3
5.17754
Mol Log P
-0.2444999999999996
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
106.253
Chi 3 Ch
0
Dipole X
-2.64989
Dipole Y
4.63711
Dipole Z
0.50795
Iac Mean
1.53253
In Ch Ikey
UHNXUSWGOJMEFO-QNDFHXLGSA-N
Is Chiral
0
Suppress
0
Tcm Name
鸡眼草
Chi V 3 C
0.99515
Chi V 3 P
5.12964
Es Sum D O
12.374
Es Sum T N
0
E Adj Equ
513.528
E Adj Mag
696.846
Hba Count
4
Hbd Count
7
Iac Total
79.6919
Jurs Rasa
0.42147
Jurs Rncg
0.09888
Jurs Rncs
4.28033
Jurs Rpcg
0.12052
Jurs Rpcs
0.78596
Jurs Rpsa
0.57852
Jurs Sasa
627.482
Jurs Tasa
264.471
Jurs Tpsa
363.011
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
118.22
Shadow Xz
62.2752
Shadow Yz
32.7388
Shadow Nu
4.1636
Tcm Name2
JI YAN CAO
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/5018.mol2/TCM_database/2007_3d_all/13145.mol2
Reference
66, 660, 1652, 1699, 4416, 4530
Chi V 3 Ch
0
Dipole Mag
5.36495
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
68.844
Es Sum Ss O
16.224
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.6371
Kappa 2 Am
8.76666
Kappa 3 Am
4.25366
Num Hdonors
7
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.083
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.25
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.103
Es Sum Dss C
-0.54
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
-321.227
Jurs Dpsa 3
147.74
Jurs Fnsa 1
0.75596
Jurs Fnsa 2
-3.0087
Jurs Fnsa 3
-0.21294
Jurs Fpsa 1
0.24403
Jurs Fpsa 2
0.39136
Jurs Fpsa 3
0.02251
Jurs Pnsa 1
474.355
Jurs Pnsa 2
-1887.91
Jurs Pnsa 3
-133.611
Jurs Ppsa 1
153.128
Jurs Ppsa 3
14.1296
Jurs Wnsa 1
297.649
Jurs Wnsa 2
-1184.63
Jurs Wnsa 3
-83.8383
Jurs Wpsa 1
96.0849
Jurs Wpsa 3
8.86609
Num Pi Bonds
0
Tcm Name En
Striate Kummerowia
Admet Psa 2 D
189.799
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
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.638
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.538
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
0.238
Admet Ext Ppb
-15.6468
Drug Likeness
0.279
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
11
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
32
Rad Of Gyration
4.52142
Shadow Xyfrac
0.62821
Shadow Xzfrac
0.72082
Shadow Yzfrac
0.72434
Strain Energy
36
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
448.101
Molecular Sasa
607.295
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.9661
Shadow Ylength
9.92219
Shadow Zlength
4.5552
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
538.901
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.31814
Admet Solubility
-3.254
Canonical Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
luteolin-4'-o-glucosideLuteolin 4'-O-glucoside6920-38-3CHEBI:68986luteolin-4'-o-beta-d-glucopyranoside5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-oneLuteolin-4'GlucosideLuteolin 4a(2)-O-glucosideSCHEMBL293542CHEMBL459822
Minimized Energy
-2.26
Molecular Weight
448.100
Molecular Volume
323.44
Molecular Weight
448.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H20O11
Molecular Formula
C21H20O11
Molecular Formula
C21H20O11
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-1.8
Admet Ext Hepatotoxic
-4.35713
Admet Unknown Alog P98
0
Molecular Surface Area
401.95
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
186.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.51
Admet Ext Ppb Applicability#Md
12.8047
Fda Maximum Daily Dose (Fdamdd)
0.012
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.8684
Admet Ext Ppb Applicability#Mdpvalue
0.010696
Molecular Fractional Polar Surface Area
0.463
Admet Ext Hepatotoxic Applicability#Md
10.6008
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.7e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.020392
Quantitative Estimate Of Drug Likeness（Qed）
0.279