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Herb: 7Ingredient: 1Target: 2Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6547
- Core Entity Id
- 10455
- Source Entity Count
- 1
- Preferred Name
- 5,6,7,3',4',5'-hexamethoxyflavone
- Name En
- Pubchem Id
- 185670
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC
- Molecular Formula
- C21H22O8
- Molecular Weight
- 402.3990
- Inchikey
- DYDFNKUHYXHWFM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H22O8/c1-23-15-7-11(8-16(24-2)19(15)26-4)13-9-12(22)18-14(29-13)10-17(25-3)20(27-5)21(18)28-6/h7-10H,1-6H3
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.5116
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5940
- Polar Surface Area
- 81.6800
- Molecular Volume
- 334.0800
- Alogp
- 3.0380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,6,7,3',4',5'-Hexamethoxyflavone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5,6,7,3',4',5'-Hexamethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,6,7,3',4',5'-Hexamethoxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,6,7,3',4',5'-Hexamethoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,6,7,3',4',5'-hexamethoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,6,7,3',4',5'-hexamethoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
龙须藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LONG XU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Champion Bauhinia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
29043-07-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
29043-07-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3 inverted exclamation marka,4 inverted exclamation marka,5 inverted exclamation marka,5,6,7-Hexamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3 inverted exclamation marka,4 inverted exclamation marka,5 inverted exclamation marka,5,6,7-Hexamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3',4',5',5,6,7-HEXAMETHOXYFLAVONE
Role
alias
Source
HERB_v2
Preferred
No
Name
3',4',5,5',6,7-Hexamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL370963
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL370963
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40183280
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40183280
Role
alias
Source
HERB_v2
Preferred
No
Name
PMF-3
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
龙须藤LONG XU TENGChampion Bauhinia29043-07-03 inverted exclamation marka,4 inverted exclamation marka,5 inverted exclamation marka,5,6,7-Hexamethoxyflavone3',4',5',5,6,7-HEXAMETHOXYFLAVONE3',4',5,5',6,7-Hexamethoxyflavone4H-1-Benzopyran-4-one, 5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)-5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-oneCHEMBL370963DTXSID40183280PMF-3
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011089
Npass
NPC302408
Tcmid
9508
Sym Map
SMIT21616
Pub Chem
185670
Tcmbank
TCMBANKIN043001TCMBANKIN035421
Etcm Ingredient
5,6,7,3',4',5'-Hexamethoxyflavone
Itcmdb Generated
ITX-INGREDIENT-0ACF78056065ITX-INGREDIENT-1801A9AE3B8CITX-INGREDIENT-9772B46CDCA1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.18455
Jx
2.03186
Jy
2.18231
Bic
0.60251
Cic
1.67342
Phi
6.55564
Sic
0.65553
Log D
3.038
Sc 0
29
Sc 1
31
Sc 2
44
Type
Other ingredients
Alog P
3.038
Chi 0
21.129
Chi 1
14.0186
Chi 2
11.7347
In Ch I
InChI=1S/C21H22O8/c1-23-15-7-11(8-16(24-2)19(15)26-4)13-9-12(22)18-14(29-13)10-17(25-3)20(27-5)21(18)28-6/h7-10H,1-6H3
Mol Wt
402.3990000000002
Pmi X
223.405
Energy
94.06
Sc 3 C
11
Sc 3 P
64
Smiles
c1(OC([H])([H])[H])c([H])c(OC(c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])=C([H])C3=O)c3c(OC([H])([H])[H])c1OC([H])([H])[H]
Zagreb
150
37 Flag
37
Chi 3 C
1.75506
Chi 3 P
10.8128
Chi V 0
17.0754
Chi V 1
8.596
Chi V 2
5.90737
C Count
21
Kappa 1
23.6587
Kappa 2
10.5434
Kappa 3
4.62109
Mol Log P
3.511600000000002
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
105.825
Chi 3 Ch
0
Dipole X
-3.15215
Dipole Y
-2.8116
Dipole Z
-0.06886
Iac Mean
1.46955
In Ch Ikey
DYDFNKUHYXHWFM-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
龙须藤
Admet Bbb
-0.478
Chi V 3 C
0.65247
Chi V 3 P
4.47158
Es Sum D O
12.928
Es Sum T N
0
E Adj Equ
424.467
E Adj Mag
568.43
Hba Count
8
Hbd Count
0
Iac Total
74.9475
Jurs Rasa
0.81146
Jurs Rncg
0.12791
Jurs Rncs
1.3157
Jurs Rpcg
0.13101
Jurs Rpcs
1.01261
Jurs Rpsa
0.18853
Jurs Sasa
608.084
Jurs Tasa
493.438
Jurs Tpsa
114.646
Num Atoms
29
Num Bonds
31
Num Rings
3
Shadow Xy
115.518
Shadow Xz
52.6609
Shadow Yz
31.1468
Shadow Nu
4.60518
Tcm Name2
LONG XU TENG
V Adj Equ
319.295
V Adj Mag
369.16
Mol2 Path
/TCM_database/2007_3d_all/09509.mol2
Reference
660, 4092, 4548
Chi V 3 Ch
0
Dipole Mag
4.22443
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
0
Es Sum Ss O
38.216
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.283
Kappa 2 Am
8.93266
Kappa 3 Am
3.74724
Num Hdonors
0
Num Chains
8
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
4.978
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.368
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.372
Es Sum Dss C
0.017
Es Sum S Ch3
8.951
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
334.351
Jurs Dpsa 3
61.7005
Jurs Fnsa 1
0.22507
Jurs Fnsa 2
-0.60968
Jurs Fnsa 3
-0.0622
Jurs Fpsa 1
0.77492
Jurs Fpsa 2
1.14388
Jurs Fpsa 3
0.03926
Jurs Pnsa 1
136.867
Jurs Pnsa 2
-370.732
Jurs Pnsa 3
-37.8211
Jurs Ppsa 1
471.218
Jurs Ppsa 3
23.8794
Jurs Wnsa 1
83.2266
Jurs Wnsa 2
-225.437
Jurs Wnsa 3
-22.9984
Jurs Wpsa 1
286.54
Jurs Wpsa 3
14.5207
Num Pi Bonds
0
Tcm Name En
Champion Bauhinia
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
79.811
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
0
Es Count Ss O
7
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
8
Num H Donors
0
Admet Alog P98
3.038
Admet Ext Ppb
2.58328
Drug Likeness
0.594
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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
6
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
8
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
17
Organic Count
29
Rad Of Gyration
3.43128
Shadow Xyfrac
0.62757
Shadow Xzfrac
0.78863
Shadow Yzfrac
0.77924
Strain Energy
50.89
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
402.131
Molecular Sasa
621.619
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.5359
Shadow Ylength
10.4968
Shadow Zlength
3.80786
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC
Molecular Savol
546.275
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.401777
Admet Solubility
-4.205
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC
Herb Alias Names
29043-07-05,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one3',4',5',5,6,7-HEXAMETHOXYFLAVONE5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one3',4',5,5',6,7-HexamethoxyflavoneCHEMBL370963DTXSID401832804H-1-Benzopyran-4-one, 5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)-3 inverted exclamation marka,4 inverted exclamation marka,5 inverted exclamation marka,5,6,7-Hexamethoxyflavone
Minimized Energy
43.17
Molecular Weight
402.130
Molecular Volume
334.08
Molecular Weight
402.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H22O8
Molecular Formula
C21H22O8
Molecular Formula
C21H22O8
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
85.7055
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-4.132
Admet Ext Hepatotoxic
1.36067
Admet Unknown Alog P98
0
Molecular Surface Area
424.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
81.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.137
Admet Ext Ppb Applicability#Md
9.55475
Fda Maximum Daily Dose (Fdamdd)
0.045
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.3377
Admet Ext Ppb Applicability#Mdpvalue
0.973065
Molecular Fractional Polar Surface Area
0.192
Admet Ext Hepatotoxic Applicability#Md
9.20002
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.359142
Quantitative Estimate Of Drug Likeness（Qed）
0.594