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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26606
- Core Entity Id
- 32763
- Source Entity Count
- 1
- Preferred Name
- Mono-o-methylwightin
- Name En
- Pubchem Id
- 5319878
- Smiles Canonical
- COC1=CC=CC(=C1OC)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC
- Molecular Formula
- C19H18O7
- Molecular Weight
- 358.3460
- Inchikey
- BOWQAZJBVPUOQA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H18O7/c1-22-13-7-5-6-10(17(13)24-3)14-8-11(20)16-12(21)9-15(23-2)18(25-4)19(16)26-14/h5-9,21H,1-4H3
- Isomeric Smiles
- COC1=CC=CC(=C1OC)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC
- Cas Id
- Ob Score
- 103.1070
- Mol Logp
- 3.2000
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7490
- Polar Surface Area
- 83.4500
- Molecular Volume
- 275.0800
- Alogp
- 2.8280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mono-O-Methylwightin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mono-O-methylwightin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mono-o-methylwightin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mono-o-methylwightin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(2,3-Dimethoxyphenyl)-5-hydroxy-7,8-dimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,3-dimethoxyphenyl)-5-hydroxy-7,8-dimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,3-dimethoxyphenyl)-5-hydroxy-7,8-dimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,3-dimethoxyphenyl)-5-hydroxy-7,8-dimethoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,3-dimethoxyphenyl)-5-hydroxy-7,8-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,3-dimethoxyphenyl)-5-hydroxy-7,8-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4767-67-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4767-67-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-2',3',7,8-tetramethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-2',3',7,8-tetramethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-2',3',7,8-tetramethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-7,8,2',3'-tetramethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-7,8,2',3'-tetramethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-7,8,2',3'-tetramethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSYRB
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111317
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12111317
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111317
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15572930
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15572930
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL15572930
Role
alias
Source
itcmdb_public
Preferred
No
Name
mono-o-methylwightin
Role
alias
Source
TCMBank
Preferred
No
Name
穿心莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Andrographis paniculata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(2,3-Dimethoxyphenyl)-5-hydroxy-7,8-dimethoxy-4H-1-benzopyran-4-one2-(2,3-dimethoxyphenyl)-5-hydroxy-7,8-dimethoxy-4-chromenone2-(2,3-dimethoxyphenyl)-5-hydroxy-7,8-dimethoxy-chromone2-(2,3-dimethoxyphenyl)-5-hydroxy-7,8-dimethoxychromen-4-one4767-67-35-Hydroxy-2',3',7,8-tetramethoxyflavone5-hydroxy-7,8,2',3'-tetramethoxyflavoneAC1NSYRBLMPK12111317SCHEMBL15572930穿心莲Andrographis paniculata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035689
Npass
NPC94874
Tcmid
14920
Tcmsp
MOL008204
Sym Map
SMIT09522SMIT16755
Pub Chem
5319878
Tcmbank
TCMBANKIN042881TCMBANKIN014244
Etcm Ingredient
5-hydroxy-7,8,2',3'-tetramethoxyflavone
Itcmdb Generated
ITX-INGREDIENT-4E8926978A0FITX-INGREDIENT-7A5FCEA488B1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74832
Jx
2.07904
Jy
2.21848
Bic
0.72502
Cic
0.95211
Phi
5.28333
Sic
0.79744
Log D
2.828
Sc 0
26
Sc 1
28
Sc 2
40
Alog P
2.828
Chi 0
18.8446
Chi 1
12.5488
Chi 2
10.7386
In Ch I
InChI=1S/C19H18O7/c1-22-13-7-5-6-10(17(13)24-3)14-8-11(20)16-12(21)9-15(23-2)18(25-4)19(16)26-14/h5-9,21H,1-4H3
Mol Wt
358.3460000000001
Pmi X
176.537
Energy
47.62
Sc 3 C
10
Sc 3 P
58
Smiles
COC1=CC=CC(=C1OC)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC
Zagreb
136
37 Flag
37
Chi 3 C
1.62684
Chi 3 P
9.75282
Chi V 0
14.7835
Chi V 1
7.68418
Chi V 2
5.3513
C Count
19
Kappa 1
20.727
Kappa 2
9
Kappa 3
3.93816
Mol Log P
3.200000000000002
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
94.593
Chi 3 Ch
0
Dipole X
0.80921
Dipole Y
-1.34219
Dipole Z
5e-05
Iac Mean
1.47259
In Ch Ikey
BOWQAZJBVPUOQA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
103.107103.107439
Suppress
1
Tcm Name
穿心莲
Admet Bbb
-0.589
Chi V 3 C
0.58801
Chi V 3 P
3.99408
Es Sum D O
12.627
Es Sum T N
0
E Adj Equ
372.738
E Adj Mag
505.754
Hba Count
6
Hbd Count
1
Iac Total
64.7942
Jurs Rasa
0.77358
Jurs Rncg
0.14543
Jurs Rncs
5.7969
Jurs Rpcg
0.15033
Jurs Rpcs
1.05295
Jurs Rpsa
0.22641
Jurs Sasa
543.259
Jurs Tasa
420.256
Jurs Tpsa
123.004
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
101.352
Shadow Xz
48.0642
Shadow Yz
27.2091
Shadow Nu
4.93073
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2007_3d_all/14928.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.56726
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
10.188
Es Sum Ss O
27.136
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.4025
Kappa 2 Am
7.46454
Kappa 3 Am
3.1123
Num Hdonors
1
Num Chains
7
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
6.527
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.726
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.282
Es Sum Dss C
-0.187
Es Sum S Ch3
5.864
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
140.26
Jurs Dpsa 3
62.7789
Jurs Fnsa 1
0.3709
Jurs Fnsa 2
-0.91797
Jurs Fnsa 3
-0.0821
Jurs Fpsa 1
0.62909
Jurs Fpsa 2
0.80928
Jurs Fpsa 3
0.03346
Jurs Pnsa 1
201.5
Jurs Pnsa 2
-498.693
Jurs Pnsa 3
-44.6009
Jurs Ppsa 1
341.76
Jurs Ppsa 3
18.178
Jurs Wnsa 1
109.467
Jurs Wnsa 2
-270.92
Jurs Wnsa 3
-24.2299
Jurs Wpsa 1
185.664
Jurs Wpsa 3
9.87535
Num Pi Bonds
0
Tcm Name En
Andrographis paniculata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
82.766
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
5
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
7
Num H Donors
1
Admet Alog P98
2.828
Admet Ext Ppb
2.81161
Drug Likeness
0.749
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
1
Es Count Dss C
2
Es Count S Ch3
4
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
7
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.13449
Shadow Xyfrac
0.61023
Shadow Xzfrac
0.84259
Shadow Yzfrac
0.80777
Strain Energy
39.34
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
358.105
Molecular Sasa
558.883
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.7709
Shadow Ylength
9.90321
Shadow Zlength
3.40131
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=CC=CC(=C1OC)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC
Molecular Savol
493.771
Molecule Weight
358.37
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.122
Admet Solubility
-4.013
Canonical Smiles
COC1=CC=CC(=C1OC)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC
Herb Alias Names
5-Hydroxy-2',3',7,8-tetramethoxyflavoneSCHEMBL155729302-(2,3-dimethoxyphenyl)-5-hydroxy-7,8-dimethoxychromen-4-oneLMPK121113175-hydroxy-7,8,2',3'-tetramethoxyflavone4767-67-3
Minimized Energy
8.28
Molecular Weight
358.110
Molecular Volume
275.08
Molecular Weight
358.3 g/mol
Num Macro Chains
0
Molecular Formula
C19H18O7
Molecular Formula
C19H18O7
Molecular Formula
C19H18O7
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
9522.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
109.146
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.448
Admet Ext Hepatotoxic
2.32342
Admet Unknown Alog P98
0
Molecular Surface Area
365.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
83.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.195
Admet Ext Ppb Applicability#Md
11.7864
Fda Maximum Daily Dose (Fdamdd)
0.051
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.782
Admet Ext Ppb Applicability#Mdpvalue
0.148234
Molecular Fractional Polar Surface Area
0.228
Admet Ext Hepatotoxic Applicability#Md
10.5992
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00469
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.020484
Quantitative Estimate Of Drug Likeness（Qed）
0.749