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Herb: 8Ingredient: 1Target: 12Links: 20
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5606
- Core Entity Id
- 9421
- Source Entity Count
- 1
- Preferred Name
- 4',5,7,8-tetramethoxyflavone
- Name En
- Pubchem Id
- 629964
- Smiles Canonical
- COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1
- Molecular Formula
- C19H18O6
- Molecular Weight
- 342.3470
- Inchikey
- DDGJUTBQQURRGE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(22-2)10-16(23-3)18(24-4)19(17)25-14/h5-10H,1-4H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC
- Cas Id
- Ob Score
- 23.4520
- 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
- 265.1300
- Alogp
- 3.0700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4',5,7,8-Tetramethoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4',5,7,8-Tetramethoxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4',5,7,8-Tetramethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4',5,7,8-tetramethoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4',5,7,8-tetramethoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
枳实
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Seville Orange Young Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2U2U884D0P
Role
alias
Source
HERB_v2
Preferred
No
Name
2U2U884D0P
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7,8-trimethoxy-2-(4-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7,8-trimethoxy-2-(4-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,8,4'-tetramethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,8,4'-tetramethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Demethoxytangeretin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Demethoxytangeretin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Demethoxytangeritin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Demethoxytangeritin
Role
alias
Source
HERB_v2
Preferred
No
Name
6601-66-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
6601-66-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetra-O-methylisoscutellarein
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetra-O-methylisoscutellarein
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2U2U884D0P
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2U2U884D0P
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
枳实ZHI SHISeville Orange Young Fruit2U2U884D0P4H-1-Benzopyran-4-one, 5,7,8-trimethoxy-2-(4-methoxyphenyl)-5,7,8,4'-tetramethoxyflavone5,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one6-Demethoxytangeretin6-Demethoxytangeritin6601-66-7Tetra-O-methylisoscutellareinUNII-2U2U884D0P
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009981HBIN011248
Npass
NPC129680
Tcmid
211693204740862
Tcmsp
MOL013278
Sym Map
SMIT13954SMIT17920
Pub Chem
629964
Tcmbank
TCMBANKIN057389TCMBANKIN061836
Etcm Ingredient
4',5,7,8-Tetramethoxyflavone
Itcmdb Generated
ITX-INGREDIENT-329B540B0FF7ITX-INGREDIENT-62F355E707A1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.52385
Jx
2.0156
Jy
2.14371
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
Type
Other ingredients
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(22-2)10-16(23-3)18(24-4)19(17)25-14/h5-10H,1-4H3
Mol Wt
342.3470000000001
Pmi X
180.557
Energy
47.91
Sc 3 C
9
Sc 3 P
54
Smiles
c12c(c(OC([H])([H])[H])c([H])c(OC([H])([H])[H])c1OC([H])([H])[H])C(=O)C([H])=C(c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])O2
Zagreb
130
Chi 3 C
1.48976
Chi 3 P
9.36176
Chi V 0
14.4136
Chi V 1
7.53793
Chi V 2
5.22186
Kappa 1
19.7531
Kappa 2
8.79224
Kappa 3
3.98353
Mol Log P
3.494400000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
92.899
Chi 3 Ch
0
Dipole X
2.88498
Dipole Y
-2.94906
Dipole Z
-0.00007
Iac Mean
1.44303
In Ch Ikey
DDGJUTBQQURRGE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
23.45223.45200618
Suppress
0
Tcm Name
枳实
Admet Bbb
-0.185
Chi V 3 C
0.55163
Chi V 3 P
3.90476
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
0.80579
Jurs Rncg
0.16288
Jurs Rncs
3.90942
Jurs Rpcg
0.17441
Jurs Rpcs
1.30589
Jurs Rpsa
0.1942
Jurs Sasa
523.038
Jurs Tasa
421.463
Jurs Tpsa
101.575
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
97.8193
Shadow Xz
44.6295
Shadow Yz
27.2891
Shadow Nu
4.62038
Tcm Name2
ZHI SHI
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/8333.mol2
Reference
900
Chi V 3 Ch
0
Dipole Mag
4.12554
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
27.165
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
8.815
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.154
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
0.179
Es Sum S Ch3
6.073
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
139.227
Jurs Dpsa 3
53.2583
Jurs Fnsa 1
0.3669
Jurs Fnsa 2
-0.78691
Jurs Fnsa 3
-0.06992
Jurs Fpsa 1
0.63309
Jurs Fpsa 2
0.702
Jurs Fpsa 3
0.03191
Jurs Pnsa 1
191.905
Jurs Pnsa 2
-411.583
Jurs Pnsa 3
-36.5657
Jurs Ppsa 1
331.132
Jurs Ppsa 3
16.6925
Jurs Wnsa 1
100.374
Jurs Wnsa 2
-215.274
Jurs Wnsa 3
-19.1253
Jurs Wpsa 1
173.195
Jurs Wpsa 3
8.73083
Num Pi Bonds
0
Tcm Name En
Seville Orange Young Fruit
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
2.57621
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
3.0859
Shadow Xyfrac
0.62582
Shadow Xzfrac
0.83544
Shadow Yzfrac
0.80666
Strain Energy
39.32
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
15.7106
Shadow Ylength
9.94904
Shadow Zlength
3.40026
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC
Molecular Savol
484.638
Molecule Weight
342.37
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.20207
Admet Solubility
-4.326
Canonical Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC
Herb Alias Names
6-Demethoxytangeretin6601-66-76-Demethoxytangeritin5,7,8,4'-tetramethoxyflavone5,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-oneTetra-O-methylisoscutellareinUNII-2U2U884D0P2U2U884D0P4H-1-Benzopyran-4-one, 5,7,8-trimethoxy-2-(4-methoxyphenyl)-
Minimized Energy
8.59
Molecular Weight
342.110
Molecular Volume
265.13
Molecular Weight
342.343
Num Macro Chains
0
Molecular Formula
C19H18O6
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
-4.051
Admet Ext Hepatotoxic
0.366985
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
Fda Maximum Daily Dose (Fdamdd)
0.050
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
Quantitative Estimate Of Drug Likeness（Qed）
0.707