Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6964
- Core Entity Id
- 10921
- Source Entity Count
- 1
- Preferred Name
- 5-hydroxy-3,7,4'-trimethoxyflavone
- Name En
- Pubchem Id
- 5468749
- Smiles Canonical
- COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC
- Molecular Formula
- C18H16O6
- Molecular Weight
- 328.3200
- Inchikey
- WSQWAMGRHJQANC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)17-18(23-3)16(20)15-13(19)8-12(22-2)9-14(15)24-17/h4-9,19H,1-3H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC
- 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
- 249.7000
- Alogp
- 2.5490
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Hydroxy-3,7,4'-trimethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxy-3,7,4'-trimethoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-hydroxy-3,7,4'-trimethoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
土羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU QIANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coronarious Gingerlily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15486-34-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
15486-34-7
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Trimethylkaempferol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Trimethylkaempferol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL77686
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL77686
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 3,7,4'-trimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol trimethylether
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol trimethylether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol-3,7,4'-trimethylether
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,4'-tri-O-methylkaempferol
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
土羌活TU QIANG HUOCoronarious Gingerlily15486-34-75-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one7-TrimethylkaempferolCHEMBL77686Kaempferol 3,7,4'-trimethyl etherKaempferol trimethyletherKaempferol-3,7,4'-trimethylether3,7,4'-tri-O-methylkaempferol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011604
Npass
NPC262094
Tcmid
10790
Pub Chem
5468749
Tcmbank
TCMBANKIN039402TCMBANKIN006078
Itcmdb Generated
ITX-INGREDIENT-7677AB8A7238
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60538
Jx
2.03112
Jy
2.15317
Bic
0.70868
Cic
0.97957
Phi
4.56733
Sic
0.78635
Log D
2.547
Sc 0
24
Sc 1
26
Sc 2
37
Alog P
2.549
Chi 0
17.2672
Chi 1
11.5832
Chi 2
10.0802
In Ch I
InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)17-18(23-3)16(20)15-13(19)8-12(22-2)9-14(15)24-17/h4-9,19H,1-3H3
Mol Wt
328.3200000000001
Pmi X
179.704
Energy
37.84
Sc 3 C
9
Sc 3 P
52
Smiles
c1(OC([H])([H])[H])c([H])c(OC(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])=C(OC([H])([H])[H])C3=O)c3c(O[H])c1[H]
Zagreb
126
37 Flag
37
Chi 3 C
1.55301
Chi 3 P
9.07293
Chi V 0
13.4526
Chi V 1
7.14916
Chi V 2
5.04171
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
Alog P Mr
88.041
Chi 3 Ch
0
Dipole X
0.49055
Dipole Y
2.03341
Dipole Z
-7e-05
Iac Mean
1.45771
In Ch Ikey
WSQWAMGRHJQANC-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
土羌活
Admet Bbb
-0.534
Chi V 3 C
0.55848
Chi V 3 P
3.69844
Es Sum D O
12.686
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
0.74718
Jurs Rncg
0.16697
Jurs Rncs
6.5124
Jurs Rpcg
0.21009
Jurs Rpcs
1.47152
Jurs Rpsa
0.25281
Jurs Sasa
511.701
Jurs Tasa
382.336
Jurs Tpsa
129.365
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
93.2424
Shadow Xz
42.8
Shadow Yz
31.1808
Shadow Nu
4.4424
Tcm Name2
TU QIANG HUO
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2007_3d_all/10791.mol2
Reference
4221, 4614
Chi V 3 Ch
0
Dipole Mag
2.09174
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
10.101
Es Sum Ss O
21.302
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
9.912
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.745
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.164
Es Sum S Ch3
4.415
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
20.1396
Jurs Dpsa 3
59.5613
Jurs Fnsa 1
0.48032
Jurs Fnsa 2
-1.0354
Jurs Fnsa 3
-0.0882
Jurs Fpsa 1
0.51967
Jurs Fpsa 2
0.55272
Jurs Fpsa 3
0.0282
Jurs Pnsa 1
245.781
Jurs Pnsa 2
-529.812
Jurs Pnsa 3
-45.1298
Jurs Ppsa 1
265.92
Jurs Ppsa 3
14.4315
Jurs Wnsa 1
125.766
Jurs Wnsa 2
-271.105
Jurs Wnsa 3
-23.093
Jurs Wpsa 1
136.072
Jurs Wpsa 3
7.38461
Num Pi Bonds
0
Tcm Name En
Coronarious Gingerlily
Level1 Name
16.化湿药(9-9)
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
2.549
Admet Ext Ppb
0.359118
Drug Likeness
0.792
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
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
3.45992
Shadow Xyfrac
0.55427
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.82341
Strain Energy
34.19
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
520.446
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.105
Shadow Ylength
11.1369
Shadow Zlength
3.40019
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC
Molecular Savol
460.074
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.3363
Admet Solubility
-3.682
Canonical Smiles
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC
Herb Alias Names
15486-34-7Kaempferol 3,7,4'-trimethyl etherkaempferol-3,7,4'-trimethyl ether5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-oneKaempferol trimethyletherKaempferol-3,7,4'-trimethylether7-TrimethylkaempferolKaempferol 3,7,4'-TrimethyletherCHEMBL77686
Minimized Energy
3.65
Molecular Volume
249.7
Molecular Weight
328.3 g/mol
Num Macro Chains
0
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
-3.439
Admet Ext Hepatotoxic
2.61817
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
0.198
Admet Ext Ppb Applicability#Md
10.5976
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.75871
Admet Ext Ppb Applicability#Mdpvalue
0.691045
Molecular Fractional Polar Surface Area
0.224
Admet Ext Hepatotoxic Applicability#Md
10.1651
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.163777
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.062167