ITCMDBv1
IngredientID 31383

Querciturone

C21H18O13

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Herb: 12Ingredient: 1Target: 10Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31383
Core Entity Id
38070
Source Entity Count
1
Preferred Name
Querciturone
Name En
Pubchem Id
13258914
Smiles Canonical
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
Molecular Formula
C21H18O13
Molecular Weight
478.3620
Inchikey
DUBCCGAQYVUYEU-ZUGPOPFOSA-N
Inchi
InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
Cas Id
Ob Score
1.3806
Mol Logp
-0.4466
Num H Donors
8
Num H Acceptors
12
Num Rotatable Bonds
4
Drug Likeness
0.2230
Polar Surface Area
223.6600
Molecular Volume
330.6500
Alogp
-0.1720

Names

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

Name
Quercetin 3-O-Glucuronide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3-O-Beta-D-Glucuronide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3-O-Β-D-Glucuronide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Quercetin 3-o-glucuronide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin 3-o-glucuronide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetin-3-O-Beta-D-Glucuronide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3-O-Glucuronide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3-O-Β-D-Glucuronide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3-o-beta-d-glucuronide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetin-3-o-beta-d-glucuronide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Querciturone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Querciturone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
quercetin 3-O-glucuronide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
quercetin-3-O-beta-D-glucuronide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
quercetin-3-O-glucuronide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
quercetin-3-O-β-D-glucuronide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
quercetin-3-O-β-D-glucuronide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
quercetin-3-o-beta-d-glucuronide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
querciturone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
地耳草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
小茴香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
老鸦柿;猪鬃草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LAO YA SHI;ZHU ZONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Diamondleaf Persimmon;Southern Maidenhair
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Foeniculum vulgare
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
hypericum japonicum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
22688-79-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
22688-79-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Mikwelianin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mikwelianin
Role
alias
Source
HERB_v2
Preferred
No
Name
Miquelianin
Role
alias
Source
HERB_v2
Preferred
No
Name
Miquelianin
Role
alias
Source
itcmdb_public
Preferred
No
Name
QUERCETIN GLUCURONIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
QUERCETIN GLUCURONIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
QUERCETIN-3-O-GLUCURONIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
QUERCETIN-3-O-GLUCURONIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-O-glucuronide
Role
alias
Source
TCMBank
Preferred
No
Name
Quercetin-3-glucosiduronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin-3-glucosiduronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin-3-o-β-D- glucuronide
Role
alias
Source
TCMBank
Preferred
No
Name
Quercituron
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercituron
Role
alias
Source
HERB_v2
Preferred
No
Name
Querciturone
Role
alias
Source
HERB_v2
Preferred
No
Name
Querciturone
Role
alias
Source
itcmdb_public
Preferred
No
Name
quercetin 3-O-beta-D-glucuronide
Role
alias
Source
itcmdb_public
Preferred
No
Name
quercetin 3-O-beta-D-glucuronide
Role
alias
Source
HERB_v2
Preferred
No
Name
quercetin-3-o-beta-d-glucuronide
Role
alias
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Quercetin-3-O-Beta-D-Glu
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3-o-beta-d-glu
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
quercetin-3-o-beta-D-glu
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S,3S,4S,5R,6R)-6-((2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
170808-99-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-O-β-D-Glucuronide
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Quercetin 3-O-GlucuronideQuercetin-3-O-Beta-D-GlucuronideQuercetin-3-O-Β-D-GlucuronideQuercetin-3-O-Glucuronide地耳草小茴香老鸦柿;猪鬃草LAO YA SHI;ZHU ZONG CAODiamondleaf Persimmon;Southern MaidenhairFoeniculum vulgarehypericum japonicum22688-79-5MikwelianinMiquelianinQUERCETIN GLUCURONIDEQuercetin-3-glucosiduronic acidQuercetin-3-o-β-D- glucuronideQuercituronquercetin 3-O-beta-D-glucuronide17.温里药(11-13)4.利水渗湿药(27-27)dampness-resolving medicinalinterior-warming medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinalQuercetin-3-O-Beta-D-Glu(2S,3S,4S,5R,6R)-6-((2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid170808-99-8Quercetin 3-O-β-D-Glucuronide

Cross References

Trusted external identifiers retained for this final record.

Cas
22688-79-5
Herb
HBIN041639HBIN041652HBIN041653HBIN041732HBIN041629
Npass
NPC154172NPC175107NPC235260
Tcmid
1835618399328593554937281
Tcmsp
MOL001001MOL007192MOL007223MOL010171MOL003010
Sym Map
SMIT03485SMIT08674SMIT08700SMIT26377SMIT26386SMIT05154
Tcm Id
23759
Pub Chem
13258914527458591460329
Tcmbank
TCMBANKIN008753TCMBANKIN023738TCMBANKIN038934TCMBANKIN050811TCMBANKIN058129TCMBANKIN000628
Etcm Ingredient
quercetin 3-O-glucuronidequercetin 3-O-β-D-glucuronidequercetin-3-O-glucuronidequercetin-3-O-β-D-glucuronidequercetin-3-o-beta-d-glucuronidequercetin-3-o-beta-D-glu
Itcmdb Generated
ITX-INGREDIENT-0C9C2AA2327DITX-INGREDIENT-3691A923D0DAITX-INGREDIENT-37F7478325E8ITX-INGREDIENT-3A63B3CE4C18ITX-INGREDIENT-4A130E4298DFITX-INGREDIENT-53EEDBF3851DITX-INGREDIENT-55FB92F6051FITX-INGREDIENT-7E8DCC513506ITX-INGREDIENT-81194BFA332EITX-INGREDIENT-DB74BE3BA80EITX-INGREDIENT-B6F255B38E28

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.01013
Jx
1.730771.73078
Jy
1.85463
Bic
0.726
Cic
1.07732
Phi
6.42929
Sic
0.78823
Log D
-2.278
Sc 0
34
Sc 1
37
Sc 2
56
Type
Blood ingredients,Metabolic ingredientsOther ingredients
Alog P
-0.172
Chi 0
24.8945
Chi 1
15.989
Chi 2
15.5582
In Ch I
InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1
Mol Wt
478.3620000000001
Pmi X
706.442708.556718.743
Energy
44.5145.5173.61
Sc 3 C
16
Sc 3 P
77
Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OO([H])c1c([H])c(OC(c2c([H])c(O[H])c(O[H])c([H])c2[H])=C(O[C@]3([H])O[C@]([H])(C(O[H])=O)[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C4=O)c4c(O[H])c1[H]c1(O[H])c([H])c(C(Oc(c([H])c(O[H])c([H])c2O[H])c2C3=O)=C3O[C@]4([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C(O[H])=O)O4)c([H])c([H])c1O[H]c1(O[H])c([H])c(OC(c2c([H])c(O[H])c(O[H])c([H])c2[H])=C(O[C@@]([H])(O[C@@]([H])(C(O[H])=O)[C@]3([H])O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C4=O)c4c(O[H])c1[H]
Zagreb
186
37 Flag
37
Chi 3 C
3.11827
Chi 3 P
13.416
Chi V 0
16.8925
Chi V 1
9.6351
Chi V 2
7.4839
C Count
21
Kappa 1
27.046
Kappa 2
10.7755
Kappa 3
5.35402
Mol Log P
-0.4465999999999999
N Count
0
O Count
13
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2v2
Alog P Mr
107.726
Chi 3 Ch
0
Dipole X
0.285874.870555.32044
Dipole Y
2.679273.686874.40846
Dipole Z
-2.760580.319950.57975
Iac Mean
1.55807
In Ch Ikey
DUBCCGAQYVUYEU-ZUGPOPFOSA-N
Is Chiral
0
Ob Score
1.3806353851.81481349530.6556126630.655613;1.38063530.656
Suppress
0
Tcm Name
地耳草小茴香老鸦柿;猪鬃草
Chi V 3 C
1.06053
Chi V 3 P
5.20225
Es Sum D O
24.613
Es Sum T N
0
E Adj Equ
559.278
E Adj Mag
762.424
Hba Count
5
Hbd Count
7
Iac Total
81.0198
Jurs Rasa
0.36330.368560.37693
Jurs Rncg
0.08571
Jurs Rncs
3.655063.710173.82037
Jurs Rpcg
0.13885
Jurs Rpcs
1.07321.17381
Jurs Rpsa
0.623060.631430.63669
Jurs Sasa
608.079613.612615.334
Jurs Tasa
222.929226.793229.208
Jurs Tpsa
378.87388.541390.683
Num Atoms
34
Num Bonds
37
Num Rings
4
Shadow Xy
118.661120.388123.182
Shadow Xz
44.325745.976948.2964
Shadow Yz
45.211747.409448.4535
Shadow Nu
2.562352.74283.16262
Tcm Name2
LAO YA SHI;ZHU ZONG CAO
V Adj Equ
396.712
V Adj Mag
459.5
Mol2 Path
/TCM_database/17.温里药(11-13)/小茴香/structure/quercetin-3-O-glucuronide.mol2/TCM_database/2003_3d_all/7225.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/地耳草/structure/quercetin-3-O-beta-D-glucuronide.mol2
Reference
503464464
Chi V 3 Ch
0
Dipole Mag
4.45566.206576.48093
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
78.747
Es Sum Ss O
16.07
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
24.2124
Kappa 2 Am
9.02827
Kappa 3 Am
4.32697
Num Hdonors
8
Num Chains
12
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
5.125
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.068
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-3.907
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
-367.518-376.223-384.162
Jurs Dpsa 3
147.225150.457150.769
Jurs Fnsa 1
0.802190.80570.81303
Jurs Fnsa 2
-3.62546-3.64132-3.67444
Jurs Fnsa 3
-0.21558-0.21865-0.21967
Jurs Fpsa 1
0.186960.194290.1978
Jurs Fpsa 2
0.391120.406450.41379
Jurs Fpsa 3
0.025530.026370.02653
Jurs Pnsa 1
487.799495.778498.887
Jurs Pnsa 2
-2204.56-2240.63-2254.68
Jurs Pnsa 3
-131.087-134.538-134.79
Jurs Ppsa 1
114.725119.555120.28
Jurs Ppsa 3
15.667216.137916.2303
Jurs Wnsa 1
296.62305.069306.123
Jurs Wnsa 2
-1340.55-1378.73-1383.5
Jurs Wnsa 3
-79.7112-82.7086-82.7861
Jurs Wpsa 1
70.396673.139773.5665
Jurs Wpsa 3
9.613569.813149.98705
Num Pi Bonds
0
Tcm Name En
Diamondleaf Persimmon;Southern MaidenhairFoeniculum vulgarehypericum japonicum
Level1 Name
17.温里药(11-13)4.利水渗湿药(27-27)
Level2 Name
3.利水退黄药(5-5)
Admet Psa 2 D
227.915
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
8
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-10.083
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
13
Num H Donors
8
Admet Alog P98
-0.172
Admet Ext Ppb
-10.1727
Drug Likeness
0.223
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
4
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
12
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
23
Organic Count
34
Rad Of Gyration
3.979184.014834.02347
Shadow Xyfrac
0.62380.642010.65609
Shadow Xzfrac
0.643870.672510.74665
Shadow Yzfrac
0.652690.674720.7435
Strain Energy
40.0542.1447.97
Es Count Ss Ch2
0
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
478.075
Molecular Sasa
615.273
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.507313.538613.8636
Shadow Ylength
13.720813.867813.8825
Shadow Zlength
4.384895.06145.41048
Level1 Name En
dampness-resolving medicinalinterior-warming medicinal
Level2 Name En
water-draining and anti-icteric medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
Molecular Savol
548.642
Molecule Weight
450.38478.39
Num Atom Classes
34
Num Bridge Bonds
0
Num H Acceptors
13
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.27606
Admet Solubility
-4.667
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
Herb Alias Names
22688-79-5quercetin 3-O-glucuronideMiquelianinQuercituronQuercituroneQUERCETIN GLUCURONIDEquercetin 3-O-beta-D-glucuronideMikwelianinQUERCETIN-3-O-GLUCURONIDEQuercetin-3-glucosiduronic acid
Minimized Energy
25.643.374.46
Molecular Weight
450.080478.070
Molecular Volume
330.65335.45339.22
Molecular Weight
478.36478.4 g/mol
Molecule Formula
C21H18O13
Num Macro Chains
0
Molecular Formula
C20H18O12C21H18O13
Molecular Formula
C21H18O13
Molecular Formula
C21H18O13
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
34
Num Explicit Bonds
37
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
372.434
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-2.17
Admet Ext Hepatotoxic
-1.08595
Admet Unknown Alog P98
0
Molecular Surface Area
418.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
13
Molecular Polar Surface Area
223.66
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.605
Admet Ext Ppb Applicability#Md
21.501
Fda Maximum Daily Dose (Fdamdd)
0.0040.0050.034
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0408
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.534
Admet Ext Hepatotoxic Applicability#Md
11.5102
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001081
Quantitative Estimate Of Drug Likeness（Qed）
0.2230.236