Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Reference: 1Target: 23Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11840
- Core Entity Id
- 16329
- Source Entity Count
- 1
- Preferred Name
- Aureusidin
- Name En
- Pubchem Id
- 5281220
- Smiles Canonical
- C1=CC(=C(C=C1C=C2C(=O)C3=C(C=C(C=C3O2)O)O)O)O
- Molecular Formula
- C15H10O6
- Molecular Weight
- 286.2390
- Inchikey
- WBEFUVAYFSOUEA-PQMHYQBVSA-N
- Inchi
- InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4-
- Isomeric Smiles
- C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(C=C(C=C3O2)O)O)O)O
- Cas Id
- 38216-54-5
- Ob Score
- 53.4230
- Mol Logp
- 2.1252
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4720
- Polar Surface Area
- 107.2200
- Molecular Volume
- 199.6200
- Alogp
- 2.1680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aureusidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aureusidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aureusidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aureusidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aureusidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2Z)-2-(3,4-dihydroxybenzylidene)-4,6-dihydroxy-benzofuran-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-3-benzofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-benzofuran-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3(2H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-4,6,3',4'-TETRAHYDROXYAURONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-4,6,3',4'-TETRAHYDROXYAURONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxybenzylidene)-4,6-dihydroxy-benzofuran-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-3-benzofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-benzofuran-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
38216-54-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
38216-54-5
Role
alias
Source
HERB_v2
Preferred
No
Name
38216-54-5
Role
alias
Source
TCMBank
Preferred
No
Name
4,6,3',4'-Tetrahydroxyaurone
Role
alias
Source
HERB_v2
Preferred
No
Name
4,6,3',4'-Tetrahydroxyaurone
Role
alias
Source
itcmdb_public
Preferred
No
Name
480-70-6
Role
alias
Source
HERB_v2
Preferred
No
Name
480-70-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AUREUSIDIN(RG)
Role
alias
Source
itcmdb_public
Preferred
No
Name
AUREUSIDIN(RG)
Role
alias
Source
HERB_v2
Preferred
No
Name
C08576
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18149
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:18149
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18149
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cernuin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cernuin
Role
alias
Source
itcmdb_public
Preferred
No
Name
U8B4XHN2DX
Role
alias
Source
HERB_v2
Preferred
No
Name
U8B4XHN2DX
Role
alias
Source
itcmdb_public
Preferred
No
Name
aureusidin
Role
alias
Source
TCMBank
Preferred
No
Name
柠檬皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NING MENG PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lemon Pericarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2Z)-2-(3,4-dihydroxybenzylidene)-4,6-dihydroxy-benzofuran-3-one(2Z)-2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-3-benzofuranone(2Z)-2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-benzofuran-3-one(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3(2H)-one(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one(Z)-4,6,3',4'-TETRAHYDROXYAURONE2-(3,4-dihydroxybenzylidene)-4,6-dihydroxy-benzofuran-3-one2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-3-benzofuranone2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-benzofuran-3-one2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one38216-54-54,6,3',4'-Tetrahydroxyaurone480-70-6AUREUSIDIN(RG)C08576CHEBI:18149CernuinU8B4XHN2DX柠檬皮NING MENG PILemon Pericarp
Cross References
Trusted external identifiers retained for this final record.
Cas
38216-54-5
Herb
HBIN017369
Npass
NPC19545
Tcmid
2011
Tcmsp
MOL001978
Sym Map
SMIT04308
Pub Chem
5281220
Tcmbank
TCMBANKIN030638TCMBANKIN052419
Etcm Ingredient
Aureusidin
Itcmdb Generated
ITX-INGREDIENT-603205520647ITX-INGREDIENT-D0061971342D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.46328
Jx
1.95463
Jy
2.04869
Bic
0.69906
Cic
0.92903
Phi
3.16908
Sic
0.78848
Log D
2.077
Sc 0
21
Sc 1
23
Sc 2
34
Type
Other ingredients
Alog P
2.168
Chi 0
15.1459
Chi 1
9.95239
Chi 2
9.61553
In Ch I
InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4-
Mol Wt
286.239
Pmi X
115.182
Cas Id
38216-54-5
Energy
48.68
Sc 3 C
9
Sc 3 P
45
Smiles
C1=CC(=C(C=C1C=C2C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Zagreb
114
Chi 3 C
1.8368
Chi 3 P
7.97972
Chi V 0
10.5695
Chi V 1
5.97688
Chi V 2
4.52595
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
3.2
Mol Log P
2.125200000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
73.822
Chi 3 Ch
0
Dipole X
3.63337
Dipole Y
-3.87645
Dipole Z
-0.00092
Iac Mean
1.49186
In Ch Ikey
WBEFUVAYFSOUEA-PQMHYQBVSA-N
Is Chiral
0
Ob Score
53.42353.4232125153.423213
Suppress
0
Tcm Name
柠檬皮
Chi V 3 C
0.59579
Chi V 3 P
3.03411
Es Sum D O
12.138
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
2
Hbd Count
4
Iac Total
46.2477
Jurs Rasa
0.46247
Jurs Rncg
0.16605
Jurs Rncs
8.64682
Jurs Rpcg
0.24482
Jurs Rpcs
2.01045
Jurs Rpsa
0.53752
Jurs Sasa
455.401
Jurs Tasa
210.611
Jurs Tpsa
244.791
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.1143
Shadow Xz
38.866
Shadow Yz
23.7185
Shadow Nu
4.06239
Tcm Name2
NING MENG PI
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/740.mol2
Reference
6, 658, 660
Chi V 3 Ch
0
Dipole Mag
5.31303
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
37.712
Es Sum Ss O
5.302
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6247
Kappa 2 Am
4.88456
Kappa 3 Am
2.37648
Num Hdonors
4
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.298
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.72
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.359
Es Sum Dss C
-0.592
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
-340.435
Jurs Dpsa 3
91.806
Jurs Fnsa 1
0.87377
Jurs Fnsa 2
-1.89817
Jurs Fnsa 3
-0.18695
Jurs Fpsa 1
0.12622
Jurs Fpsa 2
0.11407
Jurs Fpsa 3
0.01464
Jurs Pnsa 1
397.918
Jurs Pnsa 2
-864.426
Jurs Pnsa 3
-85.1352
Jurs Ppsa 1
57.4832
Jurs Ppsa 3
6.67082
Jurs Wnsa 1
181.213
Jurs Wnsa 2
-393.661
Jurs Wnsa 3
-38.7707
Jurs Wpsa 1
26.1779
Jurs Wpsa 3
3.0379
Num Pi Bonds
0
Tcm Name En
Lemon Pericarp
Admet Psa 2 D
109.492
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
4
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
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
2.168
Admet Ext Ppb
-4.37362
Drug Likeness
0.472
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
6
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
3.46226
Shadow Xyfrac
0.64571
Shadow Xzfrac
0.82698
Shadow Yzfrac
0.78641
Strain Energy
33.96
Es Count Ss Ch2
0
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
286.048
Molecular Sasa
443.047
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8174
Shadow Ylength
8.86721
Shadow Zlength
3.4013
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Molecular Savol
397.894
Molecule Weight
286.25
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.52161
Admet Solubility
-2.846
Canonical Smiles
C1=CC(=C(C=C1C=C2C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Herb Alias Names
38216-54-5AUREUSIDIN(RG)Cernuin(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-oneU8B4XHN2DXCHEBI:18149480-70-64,6,3',4'-Tetrahydroxyaurone(Z)-4,6,3',4'-TETRAHYDROXYAURONE
Minimized Energy
14.72
Molecular Weight
286.050
Molecular Volume
199.62
Molecular Weight
286.24
Num Macro Chains
0
Molecular Formula
C15H10O6
Molecular Formula
C15H10O6
Molecular Formula
C15H10O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.005
Admet Ext Hepatotoxic
-2.30885
Admet Unknown Alog P98
0
Molecular Surface Area
257.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.432
Admet Ext Ppb Applicability#Md
10.6175
Fda Maximum Daily Dose (Fdamdd)
0.945
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.42243
Admet Ext Ppb Applicability#Mdpvalue
0.681604
Molecular Fractional Polar Surface Area
0.415
Admet Ext Hepatotoxic Applicability#Md
7.30763
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.61771
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.985062
Quantitative Estimate Of Drug Likeness（Qed）
0.472