Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Reference: 9Target: 12Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16818
- Core Entity Id
- 21862
- Source Entity Count
- 1
- Preferred Name
- Phloretol
- Name En
- Pubchem Id
- 4788
- Smiles Canonical
- C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O
- Molecular Formula
- C15H14O5
- Molecular Weight
- 274.2720
- Inchikey
- VGEREEWJJVICBM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
- Isomeric Smiles
- C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O
- Cas Id
- 7507-89-3
- Ob Score
- 1.3270
- Mol Logp
- 2.3245
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6410
- Polar Surface Area
- 97.9900
- Molecular Volume
- 206.4800
- Alogp
- 2.7570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phloretol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phloretin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phloretin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phloretin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phloretol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phloretol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phloretol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phloretol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phloretol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
柠檬叶; 大花金鸡菊;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dahlia sp; NING MENG YE; DA HUA JIN JI JU; Bidens sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lemon Leaf; BigfIower Coreopsis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.beta.-(p-Hydroxyphenyl)phloropropiophenone
Role
alias
Source
TCMBank
Preferred
No
Name
1-Propanone, 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Propanone, 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Propanone, 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2',4',6'-Trihydroxy-3-(4-Hydroxyphenyl)propiophenone
Role
alias
Source
TCMBank
Preferred
No
Name
2',4',6'-Trihydroxy-3-(p-hydroxyphenyl)propiophenone
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-Hydroxy-phenyl)-1-(2,4,6-trihydroxy-phenyl)-propan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone
Role
alias
Source
TCMBank
Preferred
No
Name
60-82-2
Role
alias
Source
HERB_v2
Preferred
No
Name
60-82-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
60-82-2
Role
alias
Source
TCMBank
Preferred
No
Name
79310_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-052153
Role
alias
Source
TCMBank
Preferred
No
Name
BCBcMAP01_000040
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002851
Role
alias
Source
TCMBank
Preferred
No
Name
C00774
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 7459
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17276
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydronaringenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydronaringenin
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydronaringenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
DivK1c_006429
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-488-7
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0101012
Role
alias
Source
TCMBank
Preferred
No
Name
G50
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001373
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001775
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004343
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006911
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002071
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001803
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001775
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-P-7912
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_001012
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00002288
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002288
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000728507
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015840-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015840-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094304-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094304-03
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 407292
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 407292
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 407292
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_824722
Role
alias
Source
TCMBank
Preferred
No
Name
P7912_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Phloretin
Role
alias
Source
TCMBank
Preferred
No
Name
Phloretol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phloretol
Role
alias
Source
HERB_v2
Preferred
No
Name
Propiophenone, 2',4',6'-trihydroxy-3-(p-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Propiophenone, 2',4',6'-trihydroxy-3-(p-hydroxyphenyl)- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066637.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000238
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000326783
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000801
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM300554
Role
alias
Source
TCMBank
Preferred
No
Name
ST057164
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000333
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000681
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001036
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001172
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001698
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001295
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00255
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00047553
Role
alias
Source
TCMBank
Preferred
No
Name
beta-(4-Hydroxyphenyl)-2,4,6-trihydroxypropiophenone
Role
alias
Source
TCMBank
Preferred
No
Name
beta-(p-Hydroxyphenyl)-2,4,6-trihydroxypropiophenone
Role
alias
Source
TCMBank
Preferred
No
Name
beta-(p-Hydroxyphenyl)phloropropiophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-(p-Hydroxyphenyl)phloropropiophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
phloretin
Role
alias
Source
HERB_v2
Preferred
No
Name
phloretin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Phloretin柠檬叶; 大花金鸡菊;Dahlia sp; NING MENG YE; DA HUA JIN JI JU; Bidens spLemon Leaf; BigfIower Coreopsis.beta.-(p-Hydroxyphenyl)phloropropiophenone1-Propanone, 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-2',4',6'-Trihydroxy-3-(4-Hydroxyphenyl)propiophenone2',4',6'-Trihydroxy-3-(p-hydroxyphenyl)propiophenone3-(4-Hydroxy-phenyl)-1-(2,4,6-trihydroxy-phenyl)-propan-1-one3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one60-82-279310_FLUKAAIDS-052153BCBcMAP01_000040BSPBio_002851C00774CCRIS 7459CHEBI:17276DihydronaringeninDivK1c_006429EINECS 200-488-7EU-0101012G50KBio1_001373KBio2_001775KBio2_004343KBio2_006911KBio3_002071KBioGR_001803KBioSS_001775Lopac-P-7912Lopac0_001012MFCD00002288MLS000728507NCGC00015840-01NCGC00015840-02NCGC00094304-02NCGC00094304-03NSC 407292Oprea1_824722P7912_SIGMAPropiophenone, 2',4',6'-trihydroxy-3-(p-hydroxyphenyl)-Propiophenone, 2',4',6'-trihydroxy-3-(p-hydroxyphenyl)- (8CI)SDCCGMLS-0066637.P001SMP1_000238SMR000326783SPBio_000801SPECTRUM300554ST057164SpecPlus_000333Spectrum2_000681Spectrum3_001036Spectrum4_001172Spectrum5_001698Spectrum_001295TNP00255ZINC00047553beta-(4-Hydroxyphenyl)-2,4,6-trihydroxypropiophenonebeta-(p-Hydroxyphenyl)-2,4,6-trihydroxypropiophenonebeta-(p-Hydroxyphenyl)phloropropiophenone
Cross References
Trusted external identifiers retained for this final record.
Cas
60-82-27507-89-3
Hit
C0302
Herb
HBIN023452HBIN039573HBIN039576
Npass
NPC128428NPC242895
Tcmid
17154
Tcmsp
MOL001624MOL003017
Sym Map
SMIT04009SMIT05161
Tcm Id
110371103811039146441464518684
Pub Chem
4788
Tcmbank
TCMBANKIN056940TCMBANKIN058247
Etcm Ingredient
Phloretol
Itcmdb Generated
ITX-INGREDIENT-1213C536DABBITX-INGREDIENT-DA44F8FBCB1A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
2.0523
Jy
2.12742
Bic
0.6494
Cic
1.19999
Phi
4.26313
Sic
0.72234
Log D
2.343
Sc 0
20
Sc 1
21
Sc 2
29
Type
Other ingredients
Alog P
2.757
Chi 0
14.6983
Chi 1
9.46923
Chi 2
8.78902
In Ch I
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
Mol Wt
274.272
Pmi X
82.233
Cas Id
7507-89-3
Energy
29.63
Sc 3 C
7
Sc 3 P
35
Smiles
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)Oc1([H])c(O[H])c(C(=O)C([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H])c(O[H])c([H])c1O[H]
Zagreb
100
Chi 3 C
1.59969
Chi 3 P
6.68518
Chi V 0
10.5754
Chi V 1
6.03172
Chi V 2
4.44864
Kappa 1
16.3719
Kappa 2
7.31985
Kappa 3
4.49632
Mol Log P
2.324500000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
72.56
Chi 3 Ch
0
Dipole X
4.0023
Dipole Y
1.19689
Dipole Z
0.00081
Iac Mean
1.45464
In Ch Ikey
VGEREEWJJVICBM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
1.3271.3272631.32726303730.514
Suppress
0
Tcm Name
柠檬叶; 大花金鸡菊;
Admet Bbb
-0.893
Chi V 3 C
0.53069
Chi V 3 P
2.9374
Es Sum D O
11.986
Es Sum T N
0
E Adj Equ
247.661
E Adj Mag
339.763
Hba Count
1
Hbd Count
4
Iac Total
49.4578
Jurs Rasa
0.55158
Jurs Rncg
0.1821
Jurs Rncs
9.59991
Jurs Rpcg
0.28807
Jurs Rpcs
2.29602
Jurs Rpsa
0.44841
Jurs Sasa
454.952
Jurs Tasa
250.946
Jurs Tpsa
204.006
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
78.6667
Shadow Xz
43.9734
Shadow Yz
19.6209
Shadow Nu
4.58474
Tcm Name2
Dahlia sp; NING MENG YE; DA HUA JIN JI JU; Bidens sp
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/6808.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
4.17744
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
37.537
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.361
Kappa 2 Am
5.93708
Kappa 3 Am
3.50309
Num Hdonors
4
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.448
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.393
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.424
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
-347.714
Jurs Dpsa 3
81.5991
Jurs Fnsa 1
0.88214
Jurs Fnsa 2
-1.74837
Jurs Fnsa 3
-0.17003
Jurs Fpsa 1
0.11785
Jurs Fpsa 2
0.06872
Jurs Fpsa 3
0.00933
Jurs Pnsa 1
401.333
Jurs Pnsa 2
-795.422
Jurs Pnsa 3
-77.353
Jurs Ppsa 1
53.6188
Jurs Ppsa 3
4.24608
Jurs Wnsa 1
182.587
Jurs Wnsa 2
-361.879
Jurs Wnsa 3
-35.1919
Jurs Wpsa 1
24.394
Jurs Wpsa 3
1.93176
Num Pi Bonds
0
Tcm Name En
Lemon Leaf; BigfIower Coreopsis
Admet Psa 2 D
100.562
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.509
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
5
Num H Donors
4
Admet Alog P98
2.757
Admet Ext Ppb
-2.67
Drug Likeness
0.641
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
1
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
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
3.53627
Shadow Xyfrac
0.68016
Shadow Xzfrac
0.82905
Shadow Yzfrac
0.77777
Strain Energy
29.99
Es Count Ss Ch2
2
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
274.084
Molecular Sasa
459.744
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5941
Shadow Ylength
7.41684
Shadow Zlength
3.40129
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O
Molecular Savol
408.108
Molecule Weight
274.29
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.033914
Admet Solubility
-2.454
Canonical Smiles
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O
Herb Alias Names
60-82-23-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-oneDihydronaringeninPhloretol3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone1-Propanone, 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-MFCD00002288NSC 407292beta-(p-Hydroxyphenyl)phloropropiophenone
Minimized Energy
-0.36
Molecular Weight
274.080
Molecular Volume
206.48
Molecular Weight
274.269274.27 g/mol
Num Macro Chains
0
Molecular Formula
C15H14O5
Molecular Formula
C15H14O5
Molecular Formula
C15H14O5
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
185.497
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.326
Admet Ext Hepatotoxic
-1.89336
Admet Unknown Alog P98
0
Molecular Surface Area
270.03
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
5
Molecular Polar Surface Area
97.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.403
Admet Ext Ppb Applicability#Md
10.2122
Fda Maximum Daily Dose (Fdamdd)
0.149
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3103
Admet Ext Ppb Applicability#Mdpvalue
0.845685
Molecular Fractional Polar Surface Area
0.362
Admet Ext Hepatotoxic Applicability#Md
9.01898
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001492
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.447446
Quantitative Estimate Of Drug Likeness（Qed）
0.641