Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19207
- Core Entity Id
- 24529
- Source Entity Count
- 1
- Preferred Name
- Fisetin
- Name En
- Pubchem Id
- 5281614
- Smiles Canonical
- O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
- Molecular Formula
- C15H10O6
- Molecular Weight
- 286.2390
- Inchikey
- XHEFDIBZLJXQHF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
- Isomeric Smiles
- C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O
- Cas Id
- 528-48-3
- Ob Score
- 52.5957
- Mol Logp
- 2.2824
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5110
- Polar Surface Area
- 107.2200
- Molecular Volume
- 201.6800
- Alogp
- 1.8720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fisetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fisetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fisetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fisetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fisetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
疗伤绒毛花;野漆树叶;黄练芽;林背子;杧果;孩儿茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAO SHANG RONG MAO HUA;YE QI SHU YE;HUANG LIAN YA;LIN BEI ZI;MANG GUO;HAI ER CHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kidney Vetch;Woods Lcaquertree Leaf;Chinese Pistache;Field Lacquertree;Mango;Cutechu
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3',4',7-Tetrahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3',4',7-Tetrahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,3',4'-Tetrahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,3',4'-Tetrahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Desoxyquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Desoxyquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
528-48-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
528-48-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Fisetholz
Role
alias
Source
HERB_v2
Preferred
No
Name
Fisetholz
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fustel
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fustel
Role
alias
Source
HERB_v2
Preferred
No
Name
Superfustel
Role
alias
Source
HERB_v2
Preferred
No
Name
Superfustel
Role
alias
Source
itcmdb_public
Preferred
No
Name
Viset
Role
alias
Source
HERB_v2
Preferred
No
Name
Viset
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-DIHYDROXYPHENYL)-3,7-DIHYDROXY-4H-CHROMEN-4-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,3'4'7-tetOH-Flavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,3?,4?,7-Tetra??hydroxy??flavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,7,3',4'-TETRAHYDROXYFLAVONE
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dihydroxy-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)-3,7-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-05-00291 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-Deoxyquercetin
Role
alias
Source
TCMBank
Preferred
No
Name
7,3',4'-Trihydroxyflavonol
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-003057
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0292829
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002952
Role
alias
Source
TCMBank
Preferred
No
Name
Bois bleu de Honqrie
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. 75620
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. Natural Brown 1
Role
alias
Source
TCMBank
Preferred
No
Name
C10041
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:42567
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:71992
Role
alias
Source
TCMBank
Preferred
No
Name
Cotinin
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006556
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-434-4
Role
alias
Source
TCMBank
Preferred
No
Name
FLAVONE, 3,3',4',7-TETRAHYDROXY-
Role
alias
Source
TCMBank
Preferred
No
Name
FSE
Role
alias
Source
TCMBank
Preferred
No
Name
Fietin
Role
alias
Source
TCMBank
Preferred
No
Name
Fustet
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20
Role
alias
Source
TCMBank
Preferred
No
Name
Junger fustik
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001500
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001676
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004244
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006812
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002452
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001400
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001676
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017344-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017344-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095663-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095663-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_003865
Role
alias
Source
TCMBank
Preferred
No
Name
NCIMech_000006
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 656275
Role
alias
Source
TCMBank
Preferred
No
Name
NSC407010
Role
alias
Source
TCMBank
Preferred
No
Name
Natural Brown 1
Role
alias
Source
TCMBank
Preferred
No
Name
S00056
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066657.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001119
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1502247
Role
alias
Source
TCMBank
Preferred
No
Name
ST057233
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000460
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001160
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001536
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001070
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001797
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001196
Role
alias
Source
TCMBank
Preferred
No
Name
Superfustel K
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00004
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00284
Role
alias
Source
TCMBank
Preferred
No
Name
Ungarisches gelbholz
Role
alias
Source
TCMBank
Preferred
No
Name
Ventin sumach
Role
alias
Source
TCMBank
Preferred
No
Name
Young fustic
Role
alias
Source
TCMBank
Preferred
No
Name
Young fustic crystals
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00039111
Role
alias
Source
TCMBank
Preferred
No
Name
Zante fustic
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
疗伤绒毛花;野漆树叶;黄练芽;林背子;杧果;孩儿茶LIAO SHANG RONG MAO HUA;YE QI SHU YE;HUANG LIAN YA;LIN BEI ZI;MANG GUO;HAI ER CHAKidney Vetch;Woods Lcaquertree Leaf;Chinese Pistache;Field Lacquertree;Mango;Cutechu2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one3,3',4',7-Tetrahydroxyflavone3,7,3',4'-Tetrahydroxyflavone5-Desoxyquercetin528-48-3FisetholzFustelSuperfustelViset2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-chromenone2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chromone2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one3,3'4'7-tetOH-Flavone3,3?,4?,7-Tetra??hydroxy??flavone3,7-Dihydroxy-2-(3,4-dihydroxyphenyl)-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-18-05-00291 (Beilstein Handbook Reference)5-Deoxyquercetin7,3',4'-TrihydroxyflavonolAIDS-003057BRN 0292829BSPBio_002952Bois bleu de HonqrieC.I. 75620C.I. Natural Brown 1C10041CHEBI:42567CHEBI:71992CotininDivK1c_006556EINECS 208-434-4FLAVONE, 3,3',4',7-TETRAHYDROXY-FSEFietinFustetInChI=1/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20Junger fustikKBio1_001500KBio2_001676KBio2_004244KBio2_006812KBio3_002452KBioGR_001400KBioSS_001676NCGC00017344-01NCGC00017344-02NCGC00095663-01NCGC00095663-02NCI60_003865NCIMech_000006NSC 656275NSC407010Natural Brown 1S00056SDCCGMLS-0066657.P001SPBio_001119SPECTRUM1502247ST057233SpecPlus_000460Spectrum2_001160Spectrum3_001536Spectrum4_001070Spectrum5_001797Spectrum_001196Superfustel KTNP00004TNP00284Ungarisches gelbholzVentin sumachYoung fusticYoung fustic crystalsZINC00039111Zante fustic
Cross References
Trusted external identifiers retained for this final record.
Cas
528-48-3
Hit
C0074
Herb
HBIN026506HBIN007761
Npass
NPC51443
Tcmid
780142070
Tcmsp
MOL013179
Sym Map
SMIT00327
Tcm Id
43581290712908129091291012911129121291312914140031400414005140061400714008140091401014011159611816718168181691817018171181721817318174190662463924640
Pub Chem
5281614
Tcmbank
TCMBANKIN051874TCMBANKIN058140
Etcm Ingredient
Fisetin
Itcmdb Generated
ITX-INGREDIENT-46EA36CBFC45ITX-INGREDIENT-C50F2C46354A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.43993
Jx
2.05171
Jy
2.15279
Bic
0.69434
Cic
0.95238
Phi
3.16908
Sic
0.78317
Log D
0.808
Sc 0
21
Sc 1
23
Sc 2
34
Type
Other ingredients
Alog P
1.872
Chi 0
15.1459
Chi 1
9.96923
Chi 2
9.48764
In Ch I
InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
Mol Wt
286.239
Pmi X
124.888
Cas Id
528-48-3
Energy
33.55
Sc 3 C
9
Sc 3 P
46
Smiles
c1([H])c([H])c(C(=O)C(O[H])=C(c2c([H])c(O[H])c(O[H])c([H])c2[H])O3)c3c([H])c1O[H]
Zagreb
114
Chi 3 C
1.75047
Chi 3 P
8.3026
Chi V 0
10.5695
Chi V 1
5.98286
Chi V 2
4.49287
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
3.06238
Mol Log P
2.282400000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
73.734
Chi 3 Ch
0
Dipole X
4.84001
Dipole Y
-3.37382
Dipole Z
0.00018
Iac Mean
1.49186
In Ch Ikey
XHEFDIBZLJXQHF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
52.5956709952.596
Suppress
0
Tcm Name
疗伤绒毛花;野漆树叶;黄练芽;林背子;杧果;孩儿茶
Admet Bbb
-1.308
Chi V 3 C
0.57602
Chi V 3 P
3.08959
Es Sum D O
12.082
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
0.46965
Jurs Rncg
0.16407
Jurs Rncs
8.68438
Jurs Rpcg
0.23576
Jurs Rpcs
1.8791
Jurs Rpsa
0.53034
Jurs Sasa
445.353
Jurs Tasa
209.162
Jurs Tpsa
236.192
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.4874
Shadow Xz
38.8398
Shadow Yz
23.519
Shadow Nu
4.06946
Tcm Name2
LIAO SHANG RONG MAO HUA;YE QI SHU YE;HUANG LIAN YA;LIN BEI ZI;MANG GUO;HAI ER CHA
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/3085.mol2
Reference
6, 661
Chi V 3 Ch
0
Dipole Mag
5.89986
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
38.172
Es Sum Ss O
5.432
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6247
Kappa 2 Am
4.88456
Kappa 3 Am
2.26884
Num Hdonors
4
Num Chains
6
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
7.638
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.4
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.426
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
-325.073
Jurs Dpsa 3
89.5522
Jurs Fnsa 1
0.86496
Jurs Fnsa 2
-1.90222
Jurs Fnsa 3
-0.18618
Jurs Fpsa 1
0.13503
Jurs Fpsa 2
0.12633
Jurs Fpsa 3
0.0149
Jurs Pnsa 1
385.213
Jurs Pnsa 2
-847.156
Jurs Pnsa 3
-82.9123
Jurs Ppsa 1
60.14
Jurs Ppsa 3
6.63988
Jurs Wnsa 1
171.556
Jurs Wnsa 2
-377.284
Jurs Wnsa 3
-36.9253
Jurs Wpsa 1
26.7836
Jurs Wpsa 3
2.95709
Num Pi Bonds
0
Tcm Name En
Kidney Vetch;Woods Lcaquertree Leaf;Chinese Pistache;Field Lacquertree;Mango;Cutechu
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
1.872
Admet Ext Ppb
-5.40219
Drug Likeness
0.511
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
6
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.41311
Shadow Xyfrac
0.6461
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.78787
Strain Energy
33.62
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
440.795
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8381
Shadow Ylength
8.77853
Shadow Zlength
3.40046
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O
Molecular Savol
395.016
Molecule Weight
286.25
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.53685
Admet Solubility
-2.594
Canonical Smiles
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O
Herb Alias Names
528-48-35-Desoxyquercetin2-(3,4-Dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one3,3',4',7-TetrahydroxyflavoneFustelViset3,7,3',4'-TetrahydroxyflavoneFisetholzSuperfustel
Minimized Energy
-0.07
Molecular Weight
286.050
Molecular Volume
201.68
Molecular Weight
286.236
Molecule Formula
C15H10O6
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
-2.088
Admet Ext Hepatotoxic
-0.019008
Admet Unknown Alog P98
0
Molecular Surface Area
257.79
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
0.434
Admet Ext Ppb Applicability#Md
10.5146
Fda Maximum Daily Dose (Fdamdd)
0.259
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.44661
Admet Ext Ppb Applicability#Mdpvalue
0.728974
Molecular Fractional Polar Surface Area
0.415
Admet Ext Hepatotoxic Applicability#Md
7.50966
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.608177
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.970291
Quantitative Estimate Of Drug Likeness（Qed）
0.511