Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 16Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 846
- Core Entity Id
- 4134
- Source Entity Count
- 1
- Preferred Name
- Pratol
- Name En
- Pubchem Id
- 5320693
- Smiles Canonical
- CC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=C(C=C3)OC
- Molecular Formula
- C16H12O4
- Molecular Weight
- 266.2960
- Inchikey
- SQVXWIUVAILQRH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3
- Isomeric Smiles
- CC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=C(C=C3)OC
- Cas Id
- 487-24-1
- Ob Score
- 20.0400
- Mol Logp
- 3.1742
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7080
- Polar Surface Area
- 55.7600
- Molecular Volume
- 199.9600
- Alogp
- 2.8780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-(4-Methoxyphenyl)-7-Methyl-Chromone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-(4-Methoxyphenyl)-7-Methyl-Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(4-methoxyphenyl)-7-methyl-chromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(4-methoxyphenyl)-7-methyl-chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(4-methoxyphenyl)-7-methyl-chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(4-methoxyphenyl)-7-methyl-chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pratol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pratol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pratol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pratol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pratol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
红车轴草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG CHE ZHOU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red Clover
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15W
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-methoxyphenyl)-7-methyl-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-methoxyphenyl)-7-methyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-methoxyphenyl)-7-methyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-methoxyphenyl)-7-methylchromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
4'-methoxy-7-hydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
487-17-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
487-17-2
Role
alias
Source
HERB_v2
Preferred
No
Name
487-17-2
Role
alias
Source
TCMBank
Preferred
No
Name
487-24-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
487-24-1
Role
alias
Source
HERB_v2
Preferred
No
Name
487-24-1
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-2-(4-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-2-(4-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-2-(4-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4hl5
Role
alias
Source
TCMBank
Preferred
No
Name
7-Hydroxy-2-(4-methoxyphenyl)-4-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
7-Hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-Hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-Hydroxy-4'-methoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
7-Hydroxy-4'-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-4'-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-flavone, 5h
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-2-(4-methoxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-2-(4-methoxyphenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZS1
Role
alias
Source
TCMBank
Preferred
No
Name
ACM487172
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS032471
Role
alias
Source
TCMBank
Preferred
No
Name
AK396434
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS004110700
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030491942
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030491942
Role
alias
Source
itcmdb_public
Preferred
No
Name
AN-829/40761415
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM85573
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0237239
Role
alias
Source
TCMBank
Preferred
No
Name
C-57549
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. 75570
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. 75570
Role
alias
Source
HERB_v2
Preferred
No
Name
C.I. 75570
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCG-208438
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL16751
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL598311
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL598311
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20197587
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-653-2
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0730316
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 7-hydroxy-4'-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavone, 7-hydroxy-4'-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 7-hydroxy-4'-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavone, 7-hydroxy-4'-methoxy- (7CI,8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
KU5R959MO7
Role
alias
Source
TCMBank
Preferred
No
Name
LS-39700
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-4757451306
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00016937
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002707301
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-002-903-705
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017200-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017200-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017200-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142412-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142412-02
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-123414
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-123414
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC123414
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_112090
Role
alias
Source
HERB_v2
Preferred
No
Name
Oprea1_112090
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_112090
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_854602
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL534596
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001488172
Role
alias
Source
TCMBank
Preferred
No
Name
SQVXWIUVAILQRH-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000209772
Role
alias
Source
itcmdb_public
Preferred
No
Name
SR-01000209772
Role
alias
Source
HERB_v2
Preferred
No
Name
SR-01000209772-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
SR-01000209772-1
Role
alias
Source
HERB_v2
Preferred
No
Name
SR-05000002252
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002252-2
Role
alias
Source
TCMBank
Preferred
No
Name
ST055366
Role
alias
Source
TCMBank
Preferred
No
Name
STL564337
Role
alias
Source
itcmdb_public
Preferred
No
Name
STL564337
Role
alias
Source
HERB_v2
Preferred
No
Name
STOCK1N-20509
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00065
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-KU5R959MO7
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00038940
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00280871
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC5733557
Role
alias
Source
TCMBank
Preferred
No
Name
pratol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(4-Methoxyphenyl)-7-Methyl-Chromone红车轴草HONG CHE ZHOU CAORed Clover15W2-(4-methoxyphenyl)-7-methyl-4-chromenone2-(4-methoxyphenyl)-7-methyl-4H-chromen-4-one2-(4-methoxyphenyl)-7-methylchromen-4-one4'-methoxy-7-hydroxyflavone487-17-2487-24-14H-1-Benzopyran-4-one, 7-hydroxy-2-(4-methoxyphenyl)-4hl57-Hydroxy-2-(4-methoxyphenyl)-4-benzopyrone7-Hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one7-Hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one7-Hydroxy-4'-methoxyflavone7-Hydroxy-flavone, 5h7-hydroxy-2-(4-methoxyphenyl)-4-chromenone7-hydroxy-2-(4-methoxyphenyl)chromen-4-one7-hydroxy-2-(4-methoxyphenyl)chromoneAC1NSZS1ACM487172AIDS032471AK396434AKOS004110700AKOS030491942AN-829/40761415BDBM85573BRN 0237239C-57549C.I. 75570CCG-208438CHEMBL16751CHEMBL598311DTXSID20197587EINECS 207-653-2FT-0730316Flavone, 7-hydroxy-4'-methoxy-Flavone, 7-hydroxy-4'-methoxy- (7CI,8CI)KU5R959MO7LS-39700MCULE-4757451306MFCD00016937MLS002707301MolPort-002-903-705NCGC00017200-01NCGC00017200-02NCGC00017200-03NCGC00142412-01NCGC00142412-02NSC-123414NSC123414Oprea1_112090Oprea1_854602SCHEMBL534596SMR001488172SQVXWIUVAILQRH-UHFFFAOYSA-NSR-01000209772SR-01000209772-1SR-05000002252SR-05000002252-2ST055366STL564337STOCK1N-20509TNP00065UNII-KU5R959MO7ZINC00038940ZINC00280871ZINC5733557
Cross References
Trusted external identifiers retained for this final record.
Cas
487-24-1
Herb
HBIN004432HBIN040662
Npass
NPC266597
Tcmid
31836
Tcmsp
MOL004104MOL007295
Sym Map
SMIT06079SMIT08761SMIT19444
Pub Chem
5320693784791
Tcmbank
TCMBANKIN013028TCMBANKIN039072
Etcm Ingredient
2-(4-methoxyphenyl)-7-methyl-chromonePratol
Itcmdb Generated
ITX-INGREDIENT-9824828BFE7DITX-INGREDIENT-AD7E67793D85
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.54643
Jx
1.91644
Jy
1.99771
Bic
0.72274
Cic
0.77548
Phi
3.19667
Sic
0.82056
Log D
2.518
Sc 0
20
Sc 1
22
Sc 2
31
Type
Other ingredients
Alog P
2.878
Chi 0
14.1125
Chi 1
9.66903
Chi 2
8.73997
In Ch I
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3InChI=1S/C17H14O3/c1-11-3-8-14-15(18)10-16(20-17(14)9-11)12-4-6-13(19-2)7-5-12/h3-10H,1-2H3
Mol Wt
266.296268.268
Pmi X
81.8994
Cas Id
487-24-1
Energy
30.17
Sc 3 C
7
Sc 3 P
41
Smiles
CC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=C(C=C3)OCc1(O[H])c([H])c(OC(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])=C([H])C3=O)c3c([H])c1[H]
Zagreb
106
Chi 3 C
1.36458
Chi 3 P
7.44977
Chi V 0
10.7908
Chi V 1
6.0851
Chi V 2
4.38386
Kappa 1
14.9174
Kappa 2
6.40582
Kappa 3
3.27662
Mol Log P
3.1742000000000023.777020000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
75.203
Chi 3 Ch
0
Dipole X
-2.11922
Dipole Y
2.74894
Dipole Z
0.00035
Iac Mean
1.40563
In Ch Ikey
SQVXWIUVAILQRH-UHFFFAOYSA-NWFROFIVUBLIRJP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
20.0420.04010520.0401053428.7428.74021428.74021416
Suppress
01
Tcm Name
红车轴草
Admet Bbb
-0.15
Chi V 3 C
0.47485
Chi V 3 P
3.08729
Es Sum D O
12.04
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
3
Hbd Count
1
Iac Total
44.9804
Jurs Rasa
0.71348
Jurs Rncg
0.23324
Jurs Rncs
12.1956
Jurs Rpcg
0.29486
Jurs Rpcs
2.13655
Jurs Rpsa
0.28651
Jurs Sasa
446.506
Jurs Tasa
318.573
Jurs Tpsa
127.933
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
76.448
Shadow Xz
42.4419
Shadow Yz
22.6271
Shadow Nu
4.41282
Tcm Name2
HONG CHE ZHOU CAO
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/7003.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.47098
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
9.472
Es Sum Ss O
10.771
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7481
Kappa 2 Am
5.01512
Kappa 3 Am
2.42976
Num Hdonors
01
Num Chains
4
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
11.658
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.374
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.445
Es Sum Dss C
0.312
Es Sum S Ch3
1.591
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-184.208
Jurs Dpsa 3
55.706
Jurs Fnsa 1
0.70627
Jurs Fnsa 2
-1.09262
Jurs Fnsa 3
-0.10863
Jurs Fpsa 1
0.29372
Jurs Fpsa 2
0.1899
Jurs Fpsa 3
0.01613
Jurs Pnsa 1
315.357
Jurs Pnsa 2
-487.858
Jurs Pnsa 3
-48.5014
Jurs Ppsa 1
131.149
Jurs Ppsa 3
7.20468
Jurs Wnsa 1
140.809
Jurs Wnsa 2
-217.831
Jurs Wnsa 3
-21.6561
Jurs Wpsa 1
58.5586
Jurs Wpsa 3
3.21693
Num Pi Bonds
0
Tcm Name En
Red Clover
Admet Psa 2 D
55.976
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
1
Es Count Ss O
2
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
4
Num H Donors
1
Admet Alog P98
2.878
Admet Ext Ppb
0.983235
Drug Likeness
0.7080.775
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
1
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
34
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
3.46979
Shadow Xyfrac
0.59944
Shadow Xzfrac
0.83187
Shadow Yzfrac
0.78294
Strain Energy
32.17
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
268.074
Molecular Sasa
450.326
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.0047
Shadow Ylength
8.49935
Shadow Zlength
3.40025
Admet Bbb Level
2
Isomeric Smiles
CC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=C(C=C3)OCCOC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O
Molecular Savol
401.316
Molecule Weight
266.31268.28
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.44636
Admet Solubility
-3.796
Canonical Smiles
CC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC=C(C=C3)OCCOC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O
Herb Alias Names
2-(4-methoxyphenyl)-7-methyl-4H-chromen-4-oneOprea1_112090CHEMBL598311STL564337AKOS030491942SR-01000209772SR-01000209772-1
Minimized Energy
-2
Molecular Weight
266.090268.070
Molecular Volume
199.96
Molecular Weight
268.26268.264
Num Macro Chains
0
Molecular Formula
C16H12O4C17H14O3
Molecular Formula
C16H12O4
Molecular Formula
C16H12O4C17H14O3
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6079.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.428
Admet Ext Hepatotoxic
1.21809
Admet Unknown Alog P98
0
Molecular Surface Area
259.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.202
Admet Ext Ppb Applicability#Md
10.7451
Fda Maximum Daily Dose (Fdamdd)
0.6130.638
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.96981
Admet Ext Ppb Applicability#Mdpvalue
0.618914
Molecular Fractional Polar Surface Area
0.215
Admet Ext Hepatotoxic Applicability#Md
10.6202
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.122151
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.019318
Quantitative Estimate Of Drug Likeness（Qed）
0.7080.775