Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Reference: 2Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31247
- Core Entity Id
- 37918
- Source Entity Count
- 1
- Preferred Name
- Quercetagetin
- Name En
- Pubchem Id
- 5281680
- Smiles Canonical
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O)O
- Molecular Formula
- C15H10O8
- Molecular Weight
- 318.2370
- Inchikey
- ZVOLCUVKHLEPEV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H
- Isomeric Smiles
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O)O
- Cas Id
- 90-18-6
- Ob Score
- 45.0070
- Mol Logp
- 1.6936
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3710
- Polar Surface Area
- 147.6800
- Molecular Volume
- 219.1700
- Alogp
- 1.3880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quercetagetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quercetagetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetagetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quercetagetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
quercetagetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydroxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydroxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3',4',5,6,7,8-Hexahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,3',4',5,6,7-Hexahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3',4',5,6,7-Hexahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,3',4',5,6,7-Hexahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3'4,5,6,7-hexOH-Flavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,6,7,3',4'-Hexahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,6,7,3',4'-Hexahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,6,7-Tetrahydroxy-2-(3,4-dihydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7,8,3',4'-Hexahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxyquercetin
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxyquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxyquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
90-18-6
Role
alias
Source
TCMBank
Preferred
No
Name
90-18-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
90-18-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS-001410
Role
alias
Source
TCMBank
Preferred
No
Name
Bitalgenin
Role
alias
Source
TCMBank
Preferred
No
Name
Bitalosidin
Role
alias
Source
TCMBank
Preferred
No
Name
C10122
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:8695
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8695
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 201-973-6
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 3,3',4',5,6,7-hexahydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 3,3',4',5,6,7-hexahydroxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111482
Role
alias
Source
TCMBank
Preferred
No
Name
MYU
Role
alias
Source
TCMBank
Preferred
No
Name
NSC115916
Role
alias
Source
TCMBank
Preferred
No
Name
Quercetagenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetagenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetagetin
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL12470189
Role
alias
Source
TCMBank
Preferred
No
Name
ST5331681
Role
alias
Source
TCMBank
Preferred
No
Name
SV68G507VO
Role
alias
Source
HERB_v2
Preferred
No
Name
SV68G507VO
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-SV68G507VO
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-SV68G507VO
Role
alias
Source
itcmdb_public
Preferred
No
Name
孩儿茶;大白腚草;孔雀草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI ER CHA;DA BAI DING CAO;KONG QUE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cutechu;Field Groundsel;French Marigold
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-Dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4-benzopyrone2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4-chromenone2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-chromen-4-one2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-chromone2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one2-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydroxy-4H-chromen-4-one2-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydroxy-chromen-4-one3',4',5,6,7,8-Hexahydroxyflavone3,3',4',5,6,7-Hexahydroxyflavone3,3'4,5,6,7-hexOH-Flavone3,5,6,7,3',4'-Hexahydroxyflavone3,5,6,7-Tetrahydroxy-2-(3,4-dihydroxyphenyl)-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy- (9CI)4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydroxy-5,6,7,8,3',4'-Hexahydroxyflavone6-Hydroxyquercetin90-18-6AIDS-001410BitalgeninBitalosidinC10122CHEBI:8695EINECS 201-973-6Flavone, 3,3',4',5,6,7-hexahydroxy-Flavone, 3,3',4',5,6,7-hexahydroxy- (8CI)LMPK12111482MYUNSC115916QuercetageninSCHEMBL12470189ST5331681SV68G507VOUNII-SV68G507VO孩儿茶;大白腚草;孔雀草HAI ER CHA;DA BAI DING CAO;KONG QUE CAOCutechu;Field Groundsel;French Marigold
Cross References
Trusted external identifiers retained for this final record.
Cas
90-18-6
Hit
C0351
Herb
HBIN041483
Npass
NPC77858
Tcmid
18290
Tcmsp
MOL002721
Sym Map
SMIT00165
Tcm Id
1347413475142614660146611874218743
Pub Chem
5281680
Tcmbank
TCMBANKIN000004TCMBANKIN057057
Etcm Ingredient
Quercetagetin
Itcmdb Generated
ITX-INGREDIENT-220597B0C4F2ITX-INGREDIENT-FE02FAEDBA29
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.38162
Jx
2.09176
Jy
2.21203
Bic
0.67037
Cic
1.14194
Phi
3.5865
Sic
0.74755
Log D
0.174
Sc 0
23
Sc 1
25
Sc 2
38
Type
Other ingredients
Alog P
1.388
Chi 0
16.8864
Chi 1
10.8074
Chi 2
10.4141
In Ch I
InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H
Mol Wt
318.237
Pmi X
120.964
Cas Id
90-18-6
Energy
32.97
Sc 3 C
11
Sc 3 P
53
Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O)O
Zagreb
126
Chi 3 C
2.05743
Chi 3 P
9.48386
Chi V 0
11.3092
Chi V 1
6.26939
Chi V 2
4.77845
Kappa 1
17.8112
Kappa 2
6.71883
Kappa 3
3.13278
Mol Log P
1.693600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
77.122
Chi 3 Ch
0
Dipole X
0.69063
Dipole Y
3.71938
Dipole Z
-0.00059
Iac Mean
1.53461
In Ch Ikey
ZVOLCUVKHLEPEV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
45.00699345.0069932245.007
Suppress
0
Tcm Name
孩儿茶;大白腚草;孔雀草
Chi V 3 C
0.66817
Chi V 3 P
3.32477
Es Sum D O
12.183
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
2
Hbd Count
6
Iac Total
50.6424
Jurs Rasa
0.35865
Jurs Rncg
0.12644
Jurs Rncs
5.90713
Jurs Rpcg
0.1772
Jurs Rpcs
1.28396
Jurs Rpsa
0.64134
Jurs Sasa
470.054
Jurs Tasa
168.585
Jurs Tpsa
301.469
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
84.6217
Shadow Xz
41.9974
Shadow Yz
22.8225
Shadow Nu
4.39341
Tcm Name2
HAI ER CHA;DA BAI DING CAO;KONG QUE CAO
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/7191.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
3.78296
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
57.448
Es Sum Ss O
5.297
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.4651
Kappa 2 Am
5.33392
Kappa 3 Am
2.36237
Num Hdonors
6
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.354
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-4.194
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.258
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
-261.376
Jurs Dpsa 3
113.744
Jurs Fnsa 1
0.77802
Jurs Fnsa 2
-2.20387
Jurs Fnsa 3
-0.22289
Jurs Fpsa 1
0.22197
Jurs Fpsa 2
0.27972
Jurs Fpsa 3
0.01909
Jurs Pnsa 1
365.715
Jurs Pnsa 2
-1035.94
Jurs Pnsa 3
-104.767
Jurs Ppsa 1
104.339
Jurs Ppsa 3
8.97759
Jurs Wnsa 1
171.906
Jurs Wnsa 2
-486.947
Jurs Wnsa 3
-49.246
Jurs Wpsa 1
49.0452
Jurs Wpsa 3
4.21995
Num Pi Bonds
0
Tcm Name En
Cutechu;Field Groundsel;French Marigold
Admet Psa 2 D
151.123
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
6
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
8
Num H Donors
6
Admet Alog P98
1.388
Admet Ext Ppb
-5.18076
Drug Likeness
0.371
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
8
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.50103
Shadow Xyfrac
0.66294
Shadow Xzfrac
0.82518
Shadow Yzfrac
0.78552
Strain Energy
33.25
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
318.038
Molecular Sasa
460.065
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9533
Shadow Ylength
8.53624
Shadow Zlength
3.40356
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O)O
Molecular Savol
413.28
Molecule Weight
318.25
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.58664
Admet Solubility
-2.842
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O)O
Herb Alias Names
90-18-66-HydroxyquercetinQuercetagenin3,3',4',5,6,7-Hexahydroxyflavone2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-oneUNII-SV68G507VO3,5,6,7,3',4'-HexahydroxyflavoneCHEBI:8695SV68G507VO
Minimized Energy
-0.28
Molecular Weight
318.040
Molecular Volume
219.17
Molecular Weight
318.24
Molecule Formula
C15H10O8
Num Macro Chains
0
Molecular Formula
C15H10O8
Molecular Formula
C15H10O8
Molecular Formula
C15H10O8
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
262.531
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.127
Admet Ext Hepatotoxic
1.22139
Admet Unknown Alog P98
0
Molecular Surface Area
280.35
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
147.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.57
Admet Ext Ppb Applicability#Md
11.2092
Fda Maximum Daily Dose (Fdamdd)
0.110
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.56019
Admet Ext Ppb Applicability#Mdpvalue
0.37991
Molecular Fractional Polar Surface Area
0.526
Admet Ext Hepatotoxic Applicability#Md
7.76503
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.211585
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.936842
Quantitative Estimate Of Drug Likeness（Qed）
0.371