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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6988
- Core Entity Id
- 10948
- Source Entity Count
- 1
- Preferred Name
- 5-hydroxy-7,2',6'-trimethoxyflavone
- Name En
- Pubchem Id
- 5318369
- Smiles Canonical
- COC1=C(C(=CC=C1)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O
- Molecular Formula
- C18H16O6
- Molecular Weight
- 328.3200
- Inchikey
- SYNMHBLAWSMSHJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O6/c1-21-10-7-11(19)17-12(20)9-16(24-15(17)8-10)18-13(22-2)5-4-6-14(18)23-3/h4-9,19H,1-3H3
- Isomeric Smiles
- COC1=C(C(=CC=C1)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1914
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7920
- Polar Surface Area
- 74.2200
- Molecular Volume
- 246.6100
- Alogp
- 2.8450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Hydroxy-7,2',6'-Trimethoxyflavone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-Hydroxy-7,2',6'-Trimethoxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-Hydroxy-7,2',6'-trimethoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-hydroxy-7,2',6'-trimethoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-hydroxy-7,2',6'-trimethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxy-7,2',6'-trimethoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(2,6-Dimethoxyphenyl)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,6-Dimethoxyphenyl)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,6-dimethoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,6-dimethoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,6-dimethoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(2,6-dimethoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-7,2',6'-trimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-7,2',6'-trimethoxyflavone
Role
alias
Source
SymMap_v2
Preferred
No
Name
566918-50-1
Role
alias
Source
HERB_v2
Preferred
No
Name
566918-50-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSWRG
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSWRG
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12110136
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12110136
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMPK12110136
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12110136
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(2,6-Dimethoxyphenyl)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one2-(2,6-dimethoxyphenyl)-5-hydroxy-7-methoxychromen-4-one566918-50-1AC1NSWRGLMPK12110136
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011636
Npass
NPC110973
Tcmid
10794
Sym Map
SMIT15922
Pub Chem
5318369
Tcmbank
TCMBANKIN041053
Etcm Ingredient
5-Hydroxy-7,2',6'-trimethoxyflavone
Itcmdb Generated
ITX-INGREDIENT-85D3BAF57F33
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.7406
Jx
2.05233
Jy
2.17581
Bic
0.73525
Cic
0.84436
Phi
4.56733
Sic
0.81584
Log D
2.843
Sc 0
24
Sc 1
26
Sc 2
37
Type
Other ingredients
Alog P
2.845
Chi 0
17.2672
Chi 1
11.5832
Chi 2
10.1141
In Ch I
InChI=1S/C18H16O6/c1-21-10-7-11(19)17-12(20)9-16(24-15(17)8-10)18-13(22-2)5-4-6-14(18)23-3/h4-9,19H,1-3H3
Mol Wt
328.3200000000001
Pmi X
196.463
Energy
32.84
Sc 3 C
9
Sc 3 P
52
Smiles
COC1=C(C(=CC=C1)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O
Zagreb
126
37 Flag
37
Chi 3 C
1.56441
Chi 3 P
8.88862
Chi V 0
13.4526
Chi V 1
7.14916
Chi V 2
5.03209
C Count
18
Kappa 1
18.7811
Kappa 2
8.13148
Kappa 3
3.75887
Mol Log P
3.191400000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
88.13
Chi 3 Ch
0
Dipole X
-1.36851
Dipole Y
-2.10963
Dipole Z
0.00066
Iac Mean
1.45771
In Ch Ikey
SYNMHBLAWSMSHJ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-0.443
Chi V 3 C
0.55221
Chi V 3 P
3.6933
Es Sum D O
12.45
Es Sum T N
0
E Adj Equ
336.856
E Adj Mag
459.5
Hba Count
5
Hbd Count
1
Iac Total
58.3087
Jurs Rasa
0.76137
Jurs Rncg
0.16954
Jurs Rncs
6.72128
Jurs Rpcg
0.18848
Jurs Rpcs
1.41122
Jurs Rpsa
0.23862
Jurs Sasa
504.7
Jurs Tasa
384.268
Jurs Tpsa
120.432
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
92.2766
Shadow Xz
36.5101
Shadow Yz
28.6242
Shadow Nu
3.82629
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/穿心莲/structure/5-hydroxy-7,2',6'-trimethoxyflavone.mol2
Reference
2036
Chi V 3 Ch
0
Dipole Mag
2.51462
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
10.037
Es Sum Ss O
21.637
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.5058
Kappa 2 Am
6.64107
Kappa 3 Am
2.92122
Num Hdonors
1
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
8.162
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.011
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.3
Es Sum Dss C
-0.103
Es Sum S Ch3
4.504
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
54.6742
Jurs Dpsa 3
57.7086
Jurs Fnsa 1
0.44583
Jurs Fnsa 2
-0.94655
Jurs Fnsa 3
-0.08602
Jurs Fpsa 1
0.55416
Jurs Fpsa 2
0.5683
Jurs Fpsa 3
0.02832
Jurs Pnsa 1
225.013
Jurs Pnsa 2
-477.719
Jurs Pnsa 3
-43.4107
Jurs Ppsa 1
279.687
Jurs Ppsa 3
14.298
Jurs Wnsa 1
113.564
Jurs Wnsa 2
-241.105
Jurs Wnsa 3
-21.9094
Jurs Wpsa 1
141.158
Jurs Wpsa 3
7.2162
Num Pi Bonds
0
Admet Psa 2 D
73.836
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
4
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
1
Admet Alog P98
2.845
Admet Ext Ppb
1.56718
Drug Likeness
0.792
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
1
Es Count Dss C
2
Es Count S Ch3
3
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
16
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.20884
Shadow Xyfrac
0.68589
Shadow Xzfrac
0.82491
Shadow Yzfrac
0.8141
Strain Energy
34.06
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
328.095
Molecular Sasa
522.698
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0134
Shadow Ylength
10.3381
Shadow Zlength
3.40104
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C(=CC=C1)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O
Molecular Savol
462.952
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.297361
Admet Solubility
-3.961
Canonical Smiles
COC1=C(C(=CC=C1)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O
Herb Alias Names
2-(2,6-Dimethoxyphenyl)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one2-(2,6-dimethoxyphenyl)-5-hydroxy-7-methoxychromen-4-oneLMPK12110136566918-50-1
Minimized Energy
-1.22
Molecular Weight
328.090
Molecular Volume
246.61
Molecular Weight
328.3 g/mol
Molecule Formula
C18H16O6
Num Macro Chains
0
Molecular Formula
C18H16O6
Molecular Formula
C18H16O6
Molecular Formula
C18H16O6
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
103.115
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.46
Admet Ext Hepatotoxic
1.5122
Admet Unknown Alog P98
0
Molecular Surface Area
329.99
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
6
Molecular Polar Surface Area
74.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.197
Admet Ext Ppb Applicability#Md
11.1158
Fda Maximum Daily Dose (Fdamdd)
0.272
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6607
Admet Ext Ppb Applicability#Mdpvalue
0.426852
Molecular Fractional Polar Surface Area
0.224
Admet Ext Hepatotoxic Applicability#Md
12.5852
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000673
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.3e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.792