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Herb: 4Ingredient: 1Target: 10Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35002
- Core Entity Id
- 42092
- Source Entity Count
- 1
- Preferred Name
- Tetramethylscutellarein
- Name En
- Pubchem Id
- 96118
- Smiles Canonical
- COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC
- Molecular Formula
- C19H18O6
- Molecular Weight
- 342.3470
- Inchikey
- URSUMOWUGDXZHU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.4944
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7070
- Polar Surface Area
- 63.2200
- Molecular Volume
- 279.8800
- Alogp
- 3.0700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tetramethylscutellarein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tetramethylscutellarein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tetramethylscutellarein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1168-42-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
1168-42-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5,6,7-Tetramethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5,6,7-Tetramethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7,4'-Tetramethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7,4'-Tetramethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavone, 4',5,6,7-tetramethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavone, 4',5,6,7-tetramethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-53908
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-53908
Role
alias
Source
HERB_v2
Preferred
No
Name
Scutellarein tetramethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Scutellarein tetramethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetra-O-methylscutellarein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetra-O-methylscutellarein
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetramethyl-O-scutellarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetramethyl-O-scutellarin
Role
alias
Source
HERB_v2
Preferred
No
Name
陈皮;代代花 Citrus aurantium
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pericarpium Citri Reticulatae;Citrus aurantium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
tetra-O-methylscutellarein
Role
alias
Source
TCMBank
Preferred
No
Name
5.理气药(22-22);6.消食药(8-8)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal;digestant medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1168-42-94',5,6,7-Tetramethoxyflavone5,6,7,4'-Tetramethoxyflavone5,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-oneFlavone, 4',5,6,7-tetramethoxy-NSC-53908Scutellarein tetramethyl etherTetra-O-methylscutellareinTetramethyl-O-scutellarin陈皮;代代花 Citrus aurantiumPericarpium Citri Reticulatae;Citrus aurantium5.理气药(22-22);6.消食药(8-8)qi-regulating medicinal;digestant medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046105
Npass
NPC14958
Tcmid
21186
Pub Chem
96118
Tcmbank
TCMBANKIN041718TCMBANKIN057669
Itcmdb Generated
ITX-INGREDIENT-89FA210AC591
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.52385
Jx
1.98352
Jy
2.10875
Bic
0.687
Cic
1.11999
Phi
5.07678
Sic
0.75882
Log D
3.07
Sc 0
25
Sc 1
27
Sc 2
38
Alog P
3.07
Chi 0
17.9743
Chi 1
12.1213
Chi 2
10.2835
In Ch I
InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3
Mol Wt
342.3470000000001
Pmi X
146.061
Energy
84.04
Sc 3 C
9
Sc 3 P
54
Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC
Zagreb
130
37 Flag
37
Chi 3 C
1.48976
Chi 3 P
9.33937
Chi V 0
14.4136
Chi V 1
7.53793
Chi V 2
5.22186
C Count
19
Kappa 1
19.7531
Kappa 2
8.79224
Kappa 3
3.98353
Mol Log P
3.494400000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
92.899
Chi 3 Ch
0
Dipole X
-2.56521
Dipole Y
-3.58173
Dipole Z
0.05851
Iac Mean
1.44303
In Ch Ikey
URSUMOWUGDXZHU-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
陈皮;代代花 Citrus aurantium
Admet Bbb
-0.185
Chi V 3 C
0.55163
Chi V 3 P
3.89687
Es Sum D O
12.682
Es Sum T N
0
E Adj Equ
351.62
E Adj Mag
474.842
Hba Count
6
Hbd Count
0
Iac Total
62.0503
Jurs Rasa
0.82389
Jurs Rncg
0.16288
Jurs Rncs
3.87443
Jurs Rpcg
0.17441
Jurs Rpcs
1.39011
Jurs Rpsa
0.1761
Jurs Sasa
540.279
Jurs Tasa
445.133
Jurs Tpsa
95.1458
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
98.555
Shadow Xz
50.9092
Shadow Yz
27.7297
Shadow Nu
4.49976
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2007_3d_all/21202.mol2
Reference
1521, 3053
Chi V 3 Ch
0
Dipole Mag
4.40595
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
27.079
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.4723
Kappa 2 Am
7.26405
Kappa 3 Am
3.13359
Num Hdonors
0
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
8.857
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.189
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.429
Es Sum Dss C
0.207
Es Sum S Ch3
6.054
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
137.444
Jurs Dpsa 3
51.9955
Jurs Fnsa 1
0.3728
Jurs Fnsa 2
-0.79958
Jurs Fnsa 3
-0.06479
Jurs Fpsa 1
0.62719
Jurs Fpsa 2
0.69548
Jurs Fpsa 3
0.03145
Jurs Pnsa 1
201.417
Jurs Pnsa 2
-431.993
Jurs Pnsa 3
-35.0027
Jurs Ppsa 1
338.861
Jurs Ppsa 3
16.9928
Jurs Wnsa 1
108.821
Jurs Wnsa 2
-233.397
Jurs Wnsa 3
-18.9112
Jurs Wpsa 1
183.079
Jurs Wpsa 3
9.18084
Num Pi Bonds
0
Tcm Name En
Pericarpium Citri Reticulatae;Citrus aurantium
Level1 Name
5.理气药(22-22);6.消食药(8-8)
Admet Psa 2 D
61.951
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
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
6
Num H Donors
0
Admet Alog P98
3.07
Admet Ext Ppb
3.00385
Drug Likeness
0.707
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
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
6
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.26397
Shadow Xyfrac
0.60537
Shadow Xzfrac
0.79008
Shadow Yzfrac
0.76644
Strain Energy
44.41
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
342.11
Molecular Sasa
549.248
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.0277
Shadow Ylength
9.56085
Shadow Zlength
3.78412
Level1 Name En
qi-regulating medicinal;digestant medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC
Molecular Savol
484.638
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.90064
Admet Solubility
-4.31
Canonical Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC
Herb Alias Names
Scutellarein tetramethyl ether1168-42-94',5,6,7-TetramethoxyflavoneTetramethyl-O-scutellarinTetra-O-methylscutellareinFlavone, 4',5,6,7-tetramethoxy-5,6,7,4'-TetramethoxyflavoneNSC-539085,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
Minimized Energy
39.63
Molecular Volume
279.88
Molecular Weight
342.3 g/mol
Num Macro Chains
0
Molecular Formula
C19H18O6
Molecular Formula
C19H18O6
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
73.6441
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.062
Admet Ext Hepatotoxic
1.4611
Admet Unknown Alog P98
0
Molecular Surface Area
354.06
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
6
Molecular Polar Surface Area
63.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.134
Admet Ext Ppb Applicability#Md
9.30378
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.2298
Admet Ext Ppb Applicability#Mdpvalue
0.988801
Molecular Fractional Polar Surface Area
0.178
Admet Ext Hepatotoxic Applicability#Md
9.5007
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.082756
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.23125