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: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18455
- Core Entity Id
- 23692
- Source Entity Count
- 1
- Preferred Name
- Eriodictyol 7-glucuronide
- Name En
- Pubchem Id
- 124258
- Smiles Canonical
- C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O
- Molecular Formula
- C21H20O12
- Molecular Weight
- 464.3790
- Inchikey
- YSORAXGDTRAEMV-ZJIWIORTSA-N
- Inchi
- InChI=1S/C21H20O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,13,16-19,21-24,26-28H,6H2,(H,29,30)/t13-,16+,17+,18-,19+,21-/m1/s1
- Isomeric Smiles
- C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O
- Cas Id
- 133360-47-1
- Ob Score
- 17.8205
- Mol Logp
- -0.2191
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2940
- Polar Surface Area
- 203.4400
- Molecular Volume
- 333.7300
- Alogp
- 0.3290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eriodictyol 7-Glucuronide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eriodictyol 7-glucuronide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eriodictyol 7-glucuronide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranosiduronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranosiduronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-eriodictoyl-7-O-beta-D-glucopyranosiduronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-eriodictoyl-7-O-beta-D-glucopyranosiduronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2-(3,4-dihydroxyphenyl)-2,4-dihydro-5-hydroxy-4-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2-(3,4-dihydroxyphenyl)-2,4-dihydro-5-hydroxy-4-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
133360-47-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
133360-47-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65860
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65860
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50928088
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50928088
Role
alias
Source
HERB_v2
Preferred
No
Name
Eriodictyol 7-O-beta-D-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
Eriodictyol 7-O-beta-D-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eriodictyol-7-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
Eriodictyol-7-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
eriodictyol 7-O-glucuronide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
菊花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Chrysanthemum morifolium Ramat
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranosiduronic acid(2R)-eriodictoyl-7-O-beta-D-glucopyranosiduronic acid(2S,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid(R)-2-(3,4-dihydroxyphenyl)-2,4-dihydro-5-hydroxy-4-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid133360-47-1CHEBI:65860DTXSID50928088Eriodictyol 7-O-beta-D-glucuronideEriodictyol-7-glucuronideeriodictyol 7-O-glucuronide菊花Chrysanthemum morifolium Ramat1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
133360-47-1
Herb
HBIN025596
Npass
NPC230788
Tcmid
397247282
Tcmsp
MOL009066
Sym Map
SMIT10249SMIT15299
Pub Chem
124258
Tcmbank
TCMBANKIN022619
Etcm Ingredient
eriodictyol 7-O-glucuronide
Itcmdb Generated
ITX-INGREDIENT-5F0E5994450DITX-INGREDIENT-7B46C852E737
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.96031
Jx
1.53215
Jy
1.63705
Bic
0.7254
Cic
1.08407
Phi
6.39282
Sic
0.78509
Log D
-1.163
Sc 0
33
Sc 1
36
Sc 2
54
Type
Other ingredients
Alog P
0.329
Chi 0
24.0242
Chi 1
15.5615
Chi 2
15.1053
In Ch I
InChI=1S/C21H20O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,13,16-19,21-24,26-28H,6H2,(H,29,30)/t13-,16+,17+,18-,19+,21-/m1/s1
Mol Wt
464.3790000000002
Pmi X
258.239
Cas Id
133360-47-1
Energy
46.08
Sc 3 C
15
Sc 3 P
73
Smiles
[C@]1([H])(O[H])[C@@]([H])(C(=O)O[H])O[C@@]([H])(Oc2c([H])c(O[C@@]([H])(c3c([H])c(O[H])c(O[H])c([H])c3[H])C([H])([H])C4=O)c4c(O[H])c2[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Zagreb
180
37 Flag
37
Chi 3 C
2.97147
Chi 3 P
12.93
Chi V 0
16.7297
Chi V 1
9.74354
Chi V 2
7.65042
C Count
21
Kappa 1
26.0741
Kappa 2
10.5459
Kappa 3
5.40439
Mol Log P
-0.2191
N Count
0
O Count
12
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
104.422
Chi 3 Ch
0
Dipole X
-5.90758
Dipole Y
-3.57868
Dipole Z
0.41863
Iac Mean
1.54496
In Ch Ikey
YSORAXGDTRAEMV-ZJIWIORTSA-N
Is Chiral
0
Ob Score
17.8205047117.821
Suppress
0
Tcm Name
菊花
Chi V 3 C
1.06934
Chi V 3 P
5.4102
Es Sum D O
23.857
Es Sum T N
0
E Adj Equ
536.307
E Adj Mag
729.528
Hba Count
5
Hbd Count
6
Iac Total
81.883
Jurs Rasa
0.38566
Jurs Rncg
0.09161
Jurs Rncs
3.82845
Jurs Rpcg
0.15478
Jurs Rpcs
1.27108
Jurs Rpsa
0.61433
Jurs Sasa
635.658
Jurs Tasa
245.149
Jurs Tpsa
390.509
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
121.204
Shadow Xz
65.2029
Shadow Yz
33.0863
Shadow Nu
4.56842
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/菊花/structure/eriodictyol 7-O-glucuronide.mol2
Chi V 3 Ch
0
Dipole Mag
6.91965
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
68.466
Es Sum Ss O
16.215
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.5352
Kappa 2 Am
8.96372
Kappa 3 Am
4.44651
Num Hdonors
7
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
6.121
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.322
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.069
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
-368.047
Jurs Dpsa 3
151.029
Jurs Fnsa 1
0.7895
Jurs Fnsa 2
-3.33802
Jurs Fnsa 3
-0.2127
Jurs Fpsa 1
0.21049
Jurs Fpsa 2
0.39503
Jurs Fpsa 3
0.0249
Jurs Pnsa 1
501.853
Jurs Pnsa 2
-2121.84
Jurs Pnsa 3
-135.199
Jurs Ppsa 1
133.806
Jurs Ppsa 3
15.8302
Jurs Wnsa 1
319.007
Jurs Wnsa 2
-1348.77
Jurs Wnsa 3
-85.9406
Jurs Wpsa 1
85.0546
Jurs Wpsa 3
10.0626
Num Pi Bonds
0
Tcm Name En
Chrysanthemum morifolium Ramat
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
207.1
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
-0.167
Es Sum Ss Nh2
0
Es Sum Sss Ch
-10.104
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
7
Admet Alog P98
0.329
Admet Ext Ppb
-12.3177
Drug Likeness
0.294
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
0
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
33
Rad Of Gyration
4.1553
Shadow Xyfrac
0.61319
Shadow Xzfrac
0.76721
Shadow Yzfrac
0.7647
Strain Energy
40.66
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
464.095
Molecular Sasa
612.193
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.7041
Shadow Ylength
10.0314
Shadow Zlength
4.31311
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
4
Isomeric Smiles
C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O
Molecular Savol
543.69
Molecule Weight
464.41
Num Atom Classes
33
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.63887
Admet Solubility
-4.017
Canonical Smiles
C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O
Herb Alias Names
133360-47-1(2R)-eriodictoyl-7-O-beta-D-glucopyranosiduronic acid(2S,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl beta-D-glucopyranosiduronic acid(R)-2-(3,4-dihydroxyphenyl)-2,4-dihydro-5-hydroxy-4-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acidEriodictyol 7-O-beta-D-glucuronideEriodictyol-7-glucuronideCHEBI:65860DTXSID50928088
Minimized Energy
5.42
Molecular Weight
464.100
Molecular Volume
333.73
Molecular Weight
464.376
Num Macro Chains
0
Molecular Formula
C21H20O12
Molecular Formula
C21H20O12
Molecular Formula
C21H20O12
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
336.933
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-2.229
Admet Ext Hepatotoxic
-1.46252
Admet Unknown Alog P98
0
Molecular Surface Area
411.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
203.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.55
Admet Ext Ppb Applicability#Md
21.3556
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.0649
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.494
Admet Ext Hepatotoxic Applicability#Md
13.7065
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.294