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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6668
- Core Entity Id
- 10590
- Source Entity Count
- 1
- Preferred Name
- 5,7,8,3'-tetrahydroxy-3,4'-dimethoxy flavone
- Name En
- Pubchem Id
- 5321861
- Smiles Canonical
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)OC)O
- Molecular Formula
- C17H14O8
- Molecular Weight
- 346.2910
- Inchikey
- PBBXHFKIHMKJCA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O8/c1-23-11-4-3-7(5-8(11)18)15-17(24-2)14(22)12-9(19)6-10(20)13(21)16(12)25-15/h3-6,18-21H,1-2H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)OC)O
- Cas Id
- Ob Score
- 20.5570
- Mol Logp
- 2.2996
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4200
- Polar Surface Area
- 125.6800
- Molecular Volume
- 249.3600
- Alogp
- 1.8390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,7,8,3'-Tetrahydroxy-3,4'-Dimethoxy Flavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7,8,3'-Tetrahydroxy-3,4'-dimethoxy flavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7,8,3'-Tetrahydroxy-3,4'-dimethoxy flavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7,8,3'-tetrahydroxy-3,4'-dimethoxy flavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7,8,3'-tetrahydroxy-3,4'-dimethoxy flavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
123563-74-6
Role
alias
Source
HERB_v2
Preferred
No
Name
123563-74-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,8,3'-tetrahydroxy-3,4'-dimethoxy flavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,8-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,8-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,8-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,8-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,8-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gossypetin 3,4'-dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Gossypetin 3,4'-dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12113239
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12113239
Role
alias
Source
itcmdb_public
Preferred
No
Name
黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
123563-74-65,7,8-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-chromen-4-one5,7,8-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-chromone5,7,8-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-chromenone5,7,8-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-oneGossypetin 3,4'-dimethyl etherLMPK12113239黄花蒿HUANG HUA HAOSweet Wormwood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011247
Npass
NPC147193
Tcmid
21080
Tcmsp
MOL007407
Sym Map
SMIT08851
Pub Chem
5321861
Tcmbank
TCMBANKIN031749TCMBANKIN051969
Etcm Ingredient
5,7,8,3'-Tetrahydroxy-3,4'-dimethoxy flavone
Itcmdb Generated
ITX-INGREDIENT-3FA0C516AC05ITX-INGREDIENT-CA4A5E09A4E2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73366
Jx
2.10857
Jy
2.24407
Bic
0.72791
Cic
0.91019
Phi
4.49901
Sic
0.804
Log D
1.187
Sc 0
25
Sc 1
27
Sc 2
40
Type
Other ingredients
Alog P
1.839
Chi 0
18.3006
Chi 1
11.8834
Chi 2
10.8401
In Ch I
InChI=1S/C17H14O8/c1-23-11-4-3-7(5-8(11)18)15-17(24-2)14(22)12-9(19)6-10(20)13(21)16(12)25-15/h3-6,18-21H,1-2H3
Mol Wt
346.291
Pmi X
198.175
Energy
38.42
Sc 3 C
11
Sc 3 P
57
Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)OC)O
Zagreb
134
Chi 3 C
1.94469
Chi 3 P
9.83348
Chi V 0
13.2312
Chi V 1
7.04692
Chi V 2
5.14773
Kappa 1
19.7531
Kappa 2
7.93499
Kappa 3
3.57525
Mol Log P
2.299600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
86.66
Chi 3 Ch
0
Dipole X
-2.65914
Dipole Y
5.31053
Dipole Z
0.00104
Iac Mean
1.52156
In Ch Ikey
PBBXHFKIHMKJCA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
20.55720.5574858520.557486
Suppress
0
Tcm Name
黄花蒿
Chi V 3 C
0.65843
Chi V 3 P
3.70314
Es Sum D O
12.621
Es Sum T N
0
E Adj Equ
363.865
E Adj Mag
505.754
Hba Count
4
Hbd Count
4
Iac Total
59.3409
Jurs Rasa
0.54324
Jurs Rncg
0.12816
Jurs Rncs
4.99871
Jurs Rpcg
0.16538
Jurs Rpcs
1.15841
Jurs Rpsa
0.45675
Jurs Sasa
512.178
Jurs Tasa
278.238
Jurs Tpsa
233.94
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
94.8643
Shadow Xz
42.0172
Shadow Yz
28.5785
Shadow Nu
4.3629
Tcm Name2
HUANG HUA HAO
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/8306.mol2
Reference
2660
Chi V 3 Ch
0
Dipole Mag
5.93909
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
39.438
Es Sum Ss O
15.567
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.3949
Kappa 2 Am
6.466
Kappa 3 Am
2.77411
Num Hdonors
4
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
5.066
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.398
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.086
Es Sum S Ch3
2.622
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-57.1426
Jurs Dpsa 3
95.1418
Jurs Fnsa 1
0.55578
Jurs Fnsa 2
-1.56085
Jurs Fnsa 3
-0.15786
Jurs Fpsa 1
0.44421
Jurs Fpsa 2
0.60044
Jurs Fpsa 3
0.02789
Jurs Pnsa 1
284.66
Jurs Pnsa 2
-799.429
Jurs Pnsa 3
-80.8522
Jurs Ppsa 1
227.518
Jurs Ppsa 3
14.2895
Jurs Wnsa 1
145.797
Jurs Wnsa 2
-409.45
Jurs Wnsa 3
-41.4107
Jurs Wpsa 1
116.53
Jurs Wpsa 3
7.31878
Num Pi Bonds
0
Tcm Name En
Sweet Wormwood
Admet Psa 2 D
127.353
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
4
Es Count Ss O
3
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
4
Admet Alog P98
1.84
Admet Ext Ppb
-3.65984
Drug Likeness
0.42
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
2
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
14
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.56209
Shadow Xyfrac
0.61408
Shadow Xzfrac
0.83259
Shadow Yzfrac
0.80712
Strain Energy
34.93
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
346.069
Molecular Sasa
513.166
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8383
Shadow Ylength
10.4109
Shadow Zlength
3.40102
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)OC)O
Molecular Savol
456.652
Molecule Weight
346.31
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.7934
Admet Solubility
-3.197
Canonical Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)OC)O
Herb Alias Names
Gossypetin 3,4'-dimethyl etherLMPK121132395,7,8-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one123563-74-6
Minimized Energy
3.49
Molecular Weight
346.070
Molecular Volume
249.36
Molecular Weight
346.3 g/mol
Num Macro Chains
0
Molecular Formula
C17H14O8
Molecular Formula
C17H14O8
Molecular Formula
C17H14O8
Num Rotatable Bonds
3
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
3
Molecular Polar Sasa
203.589
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.842
Admet Ext Hepatotoxic
0.390379
Admet Unknown Alog P98
0
Molecular Surface Area
328.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
125.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.396
Admet Ext Ppb Applicability#Md
11.4277
Fda Maximum Daily Dose (Fdamdd)
0.116
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7259
Admet Ext Ppb Applicability#Mdpvalue
0.278402
Molecular Fractional Polar Surface Area
0.382
Admet Ext Hepatotoxic Applicability#Md
9.46323
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005274
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.245567
Quantitative Estimate Of Drug Likeness（Qed）
0.420