ITCMDBv1
IngredientID 11842

Aureusidin-6-glucoside

C21H20O11

Back to Browse

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: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11842
Core Entity Id
16332
Source Entity Count
1
Preferred Name
Aureusidin-6-glucoside
Name En
Pubchem Id
5321164
Smiles Canonical
C1=CC(=C(C=C1C=C2C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
Molecular Formula
C21H20O11
Molecular Weight
448.3800
Inchikey
AMJCTDBATIKENQ-YRDFTBLNSA-N
Inchi
InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19+,20-,21-/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Cas Id
633-15-8
Ob Score
2.6620
Mol Logp
-0.4017
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
4
Drug Likeness
0.2380
Polar Surface Area
186.3600
Molecular Volume
322.4100
Alogp
0.2380

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Aureusidin-6-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aureusidin-6-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aureusidin-6-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aureusidin-6-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aureusidin-6-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2Z)-2-(3,4-dihydroxybenzylidene)-4-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-6-yl beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z)-2-(3,4-dihydroxybenzylidene)-4-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-6-yl beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z)-2-(3,4-dihydroxybenzylidene)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzofuran-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylene]-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzofuran-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylene]-4-hydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-3-benzofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-((3,4-Dihydroxyphenyl)methylene)-6-(beta-D-glucopyranosyloxy)-4-hydroxy-3(2H)-benzofuranone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-((3,4-Dihydroxyphenyl)methylene)-6-(beta-D-glucopyranosyloxy)-4-hydroxy-3(2H)-benzofuranone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-((3,4-Dihydroxyphenyl)methylene)-6-(beta-D-glucopyranosyloxy)-4-hydroxy-3(2H)-benzofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
3(2H)-Benzofuranone, 2-((3,4-dihydroxyphenyl)methylene)-6-(beta-D-glucopyranosyloxy)-4-hydroxy-, (2Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
633-15-8
Role
alias
Source
HERB_v2
Preferred
No
Name
633-15-8
Role
alias
Source
TCMBank
Preferred
No
Name
633-15-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aureusidin 6-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aureusidin 6-O-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Aureusidin 6-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Aureusin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aureusin
Role
alias
Source
HERB_v2
Preferred
No
Name
C16409
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:66905
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66905
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2417912
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2417912
Role
alias
Source
itcmdb_public
Preferred
No
Name
aureusidin 6-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
aureusidin 6-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
aureusidin 6-O-beta-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
aureusidin 6-O-beta-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
aureusidin-6-glucoside
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-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-6-yl beta-D-glucopyranoside(2Z)-2-(3,4-dihydroxybenzylidene)-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzofuran-3-one(2Z)-2-[(3,4-dihydroxyphenyl)methylene]-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzofuran-3-one(2Z)-2-[(3,4-dihydroxyphenyl)methylene]-4-hydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-3-benzofuranone(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one2-((3,4-Dihydroxyphenyl)methylene)-6-(beta-D-glucopyranosyloxy)-4-hydroxy-3(2H)-benzofuranone3(2H)-Benzofuranone, 2-((3,4-dihydroxyphenyl)methylene)-6-(beta-D-glucopyranosyloxy)-4-hydroxy-, (2Z)-633-15-8Aureusidin 6-O-glucosideAureusinC16409CHEBI:66905CHEMBL2417912aureusidin 6-O-beta-D-glucosideaureusidin 6-O-beta-glucoside柠檬皮NING MENG PILemon Pericarp

Cross References

Trusted external identifiers retained for this final record.

Cas
633-15-8
Herb
HBIN017370
Npass
NPC149244
Tcmid
2012
Tcmsp
MOL009062
Sym Map
SMIT10245
Pub Chem
5321164
Tcmbank
TCMBANKIN012423TCMBANKIN052420
Etcm Ingredient
Aureusidin-6-glucoside
Itcmdb Generated
ITX-INGREDIENT-99AD5ADCA8C2ITX-INGREDIENT-78D9DE73960E

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.13204
Jx
1.50727
Jy
1.60608
Bic
0.76149
Cic
0.86795
Phi
6.20161
Sic
0.8264
Log D
0.156
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
14.3536
In Ch I
InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19+,20-,21-/m1/s1
Mol Wt
448.3800000000001
Pmi X
438.879
Cas Id
633-15-8
Energy
53.91
Sc 3 C
14
Sc 3 P
71
Smiles
C1=CC(=C(C=C1C=C2C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
Zagreb
174
Chi 3 C
2.66293
Chi 3 P
12.7534
Chi V 0
16.3214
Chi V 1
9.49691
Chi V 2
7.31859
Kappa 1
25.1037
Kappa 2
10.318
Kappa 3
5.17754
Mol Log P
-0.4016999999999995
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
106.253
Chi 3 Ch
0
Dipole X
5.74092
Dipole Y
4.66275
Dipole Z
-0.25145
Iac Mean
1.53253
In Ch Ikey
AMJCTDBATIKENQ-YRDFTBLNSA-N
Is Chiral
0
Ob Score
2.6619567812.6619572.662
Suppress
0
Tcm Name
柠檬皮
Chi V 3 C
0.99927
Chi V 3 P
5.12355
Es Sum D O
12.628
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
0.41279
Jurs Rncg
0.09792
Jurs Rncs
3.2947
Jurs Rpcg
0.13442
Jurs Rpcs
1.03897
Jurs Rpsa
0.5872
Jurs Sasa
620.785
Jurs Tasa
256.259
Jurs Tpsa
364.526
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
119.599
Shadow Xz
56.8371
Shadow Yz
37.5515
Shadow Nu
3.9367
Tcm Name2
NING MENG PI
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/741.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
7.40018
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
68.39
Es Sum Ss O
16.22
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
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.225
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.119
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.304
Es Sum Dss C
-0.797
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
-341.581
Jurs Dpsa 3
145.791
Jurs Fnsa 1
0.77511
Jurs Fnsa 2
-3.11499
Jurs Fnsa 3
-0.21197
Jurs Fpsa 1
0.22488
Jurs Fpsa 2
0.37013
Jurs Fpsa 3
0.02288
Jurs Pnsa 1
481.183
Jurs Pnsa 2
-1933.73
Jurs Pnsa 3
-131.582
Jurs Ppsa 1
139.602
Jurs Ppsa 3
14.209
Jurs Wnsa 1
298.711
Jurs Wnsa 2
-1200.43
Jurs Wnsa 3
-81.684
Jurs Wpsa 1
86.6629
Jurs Wpsa 3
8.82071
Num Pi Bonds
0
Tcm Name En
Lemon Pericarp
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
-0.641
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.549
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
-17.2586
Drug Likeness
0.238
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
22
Organic Count
32
Rad Of Gyration
3.95397
Shadow Xyfrac
0.56574
Shadow Xzfrac
0.70434
Shadow Yzfrac
0.69927
Strain Energy
39.11
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
17.8233
Shadow Ylength
11.861
Shadow Zlength
4.52747
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Molecular Savol
538.901
Molecule Weight
448.41
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.64077
Admet Solubility
-3.277
Canonical Smiles
C1=CC(=C(C=C1C=C2C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
Herb Alias Names
aureusidin 6-O-beta-glucosideAureusidin 6-O-glucoside633-15-8aureusidin 6-O-beta-D-glucosideAureusinCHEMBL2417912CHEBI:669052-((3,4-Dihydroxyphenyl)methylene)-6-(beta-D-glucopyranosyloxy)-4-hydroxy-3(2H)-benzofuranone(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one(2Z)-2-(3,4-dihydroxybenzylidene)-4-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-6-yl beta-D-glucopyranoside
Minimized Energy
14.8
Molecular Weight
448.100
Molecular Volume
322.41
Molecular Weight
448.38
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
-1.926
Admet Ext Hepatotoxic
-5.64204
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
11.9471
Fda Maximum Daily Dose (Fdamdd)
0.914
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.7657
Admet Ext Ppb Applicability#Mdpvalue
0.106345
Molecular Fractional Polar Surface Area
0.463
Admet Ext Hepatotoxic Applicability#Md
10.2548
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000004
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.050216
Quantitative Estimate Of Drug Likeness（Qed）
0.238