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Herb: 2Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4493
- Core Entity Id
- 8184
- Source Entity Count
- 1
- Preferred Name
- 3-hydroxy-5,7,4 ′-trimethoxyflavone
- Name En
- Pubchem Id
- 5318368
- Smiles Canonical
- COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)O
- Molecular Formula
- C18H16O6
- Molecular Weight
- 328.3200
- Inchikey
- AGCLYKVLFZSTJI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(22-2)9-15(23-3)17(20)18(16)24-13/h4-9,20H,1-3H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)O
- 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
- 248.3300
- Alogp
- 2.8450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Hydroxy-5,7,4′-trimethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Hydroxy-5,7,4′-trimethoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-hydroxy-5,7,4 ′-trimethoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-hydroxy-5,7,4 ′-trimethoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
大叶树兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE SHU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largeleaf Aglaia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
21919-71-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
21919-71-1
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxy-4',5,7-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxy-4',5,7-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174405
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174405
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601167770
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601167770
Role
alias
Source
itcmdb_public
Preferred
No
Name
JEU93A5YP5
Role
alias
Source
HERB_v2
Preferred
No
Name
JEU93A5YP5
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-JEU93A5YP5
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-JEU93A5YP5
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxy-5,7,4'-trimethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
橘皮(陈皮)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tangerine Pericarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Hydroxy-5,7,4′-trimethoxyflavone大叶树兰DA YE SHU LANLargeleaf Aglaia*21919-71-18-Hydroxy-4',5,7-trimethoxyflavone8-Hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one8-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one8-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-oneCHEBI:174405DTXSID601167770JEU93A5YP5UNII-JEU93A5YP58-Hydroxy-5,7,4'-trimethoxyflavone橘皮(陈皮)JU PITangerine Pericarp
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008678
Npass
NPC169407
Tcmid
1078910795
Pub Chem
5318368
Tcmbank
TCMBANKIN016054TCMBANKIN061835TCMBANKIN052431
Etcm Ingredient
3-Hydroxy-5,7,4′-trimethoxyflavone8-Hydroxy-5,7,4'-trimethoxyflavone
Itcmdb Generated
ITX-INGREDIENT-02CBB30B6783ITX-INGREDIENT-852F26D8F914ITX-INGREDIENT-AEAB75CE3146ITX-INGREDIENT-D92DFF55CB38
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.77205
Jx
1.99403
Jy
2.11329
Bic
0.74144
Cic
0.8129
Phi
4.56733
Sic
0.8227
Log D
2.844
Sc 0
24
Sc 1
26
Sc 2
37
Alog P
2.845
Chi 0
17.2672
Chi 1
11.5832
Chi 2
10.0705
In Ch I
InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(22-2)9-15(23-3)17(20)18(16)24-13/h4-9,20H,1-3H3
Mol Wt
328.3200000000001
Pmi X
145.113
Energy
31.19
Sc 3 C
9
Sc 3 P
52
Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)O
Zagreb
126
Chi 3 C
1.54613
Chi 3 P
9.15383
Chi V 0
13.4526
Chi V 1
7.14916
Chi V 2
5.03722
Kappa 1
18.7811
Kappa 2
8.13148
Kappa 3
3.75887
Mol Log P
3.191400000000002
Sc 3 Ch
0
Alog P Mr
88.13
Chi 3 Ch
0
Dipole X
-3.83452
Dipole Y
-3.40195
Dipole Z
-0.00027
Iac Mean
1.45771
In Ch Ikey
AGCLYKVLFZSTJI-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
大叶树兰
Admet Bbb
-0.443
Chi V 3 C
0.5565
Chi V 3 P
3.71908
Es Sum D O
12.51
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
0.73427
Jurs Rncg
0.16512
Jurs Rncs
6.97077
Jurs Rpcg
0.18191
Jurs Rpcs
1.31811
Jurs Rpsa
0.26572
Jurs Sasa
517.738
Jurs Tasa
380.162
Jurs Tpsa
137.576
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
92.8491
Shadow Xz
45.6566
Shadow Yz
24.2816
Shadow Nu
4.71119
Tcm Name2
DA YE SHU LAN
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2007_3d_all/10790.mol2
Reference
3031
Chi V 3 Ch
0
Dipole Mag
5.12607
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
10.314
Es Sum Ss O
21.197
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
8.479
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.728
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.359
Es Sum Dss C
-0.003
Es Sum S Ch3
4.412
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
33.4249
Jurs Dpsa 3
64.5444
Jurs Fnsa 1
0.46772
Jurs Fnsa 2
-1.0088
Jurs Fnsa 3
-0.09656
Jurs Fpsa 1
0.53227
Jurs Fpsa 2
0.56588
Jurs Fpsa 3
0.0281
Jurs Pnsa 1
242.156
Jurs Pnsa 2
-522.294
Jurs Pnsa 3
-49.9918
Jurs Ppsa 1
275.581
Jurs Ppsa 3
14.5526
Jurs Wnsa 1
125.374
Jurs Wnsa 2
-270.411
Jurs Wnsa 3
-25.8827
Jurs Wpsa 1
142.679
Jurs Wpsa 3
7.53441
Num Pi Bonds
0
Tcm Name En
Largeleaf Aglaia*
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
2.845
Admet Ext Ppb
3.20564
Drug Likeness
0.792
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
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
3.15978
Shadow Xyfrac
0.64304
Shadow Xzfrac
0.83813
Shadow Yzfrac
0.79227
Strain Energy
34.34
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
328.095
Molecular Sasa
522.698
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0199
Shadow Ylength
9.01308
Shadow Zlength
3.40039
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)O
Molecular Savol
462.952
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.2231
Admet Solubility
-3.92
Canonical Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)O
Herb Alias Names
8-Hydroxy-4',5,7-trimethoxyflavoneJEU93A5YP5UNII-JEU93A5YP521919-71-18-Hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one8-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-oneCHEBI:174405DTXSID6011677708-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Minimized Energy
-3.15
Molecular Weight
328.090
Molecular Volume
248.33
Molecular Weight
328.316
Num Macro Chains
0
Molecular Formula
C18H16O6
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
-3.448
Admet Ext Hepatotoxic
1.13663
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
0.197
Admet Ext Ppb Applicability#Md
10.9801
Fda Maximum Daily Dose (Fdamdd)
0.099
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.81635
Admet Ext Ppb Applicability#Mdpvalue
0.497168
Molecular Fractional Polar Surface Area
0.224
Admet Ext Hepatotoxic Applicability#Md
10.823
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.151492
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.010718
Quantitative Estimate Of Drug Likeness（Qed）
0.792