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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31248
- Core Entity Id
- 37919
- Source Entity Count
- 1
- Preferred Name
- Quercetagetin-3,4'-dimethyl ether
- Name En
- Pubchem Id
- 5320823
- 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
- LIIZTGPIKLYGNT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O8/c1-23-10-4-3-7(5-8(10)18)16-17(24-2)15(22)12-11(25-16)6-9(19)13(20)14(12)21/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
- 59171-34-5
- Ob Score
- 13.9830
- Mol Logp
- 2.2996
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5320
- Polar Surface Area
- 125.6800
- Molecular Volume
- 254.8400
- Alogp
- 1.8390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quercetagetin-3,4'-Dimethyl Ether
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Quercetagetin-3',4'-dimethyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetagetin-3,4'-Dimethyl Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quercetagetin-3,4'-dimethyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetagetin-3,4'-dimethyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
quercetagetin-3',4'-dimethyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,6,7,3'-Tetrahydroxy-3,4'-dimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7,3'-Tetrahydroxy-3,4'-dimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12112993
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12112993
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetagetin 3,4'-dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetagetin 3,4'-dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
quercetagetin-3,4'-dimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Quercetagetin-3',4'-dimethyl ether5,6,7,3'-Tetrahydroxy-3,4'-dimethoxyflavone5,6,7-trihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-chromone5,6,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-chromenone5,6,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-oneLMPK12112993Quercetagetin 3,4'-dimethyl ether
Cross References
Trusted external identifiers retained for this final record.
Cas
59171-34-5
Herb
HBIN041484HBIN041485
Npass
NPC223986
Tcmid
1829331875
Tcmsp
MOL007421
Sym Map
SMIT08860
Pub Chem
5320823
Tcmbank
TCMBANKIN037362TCMBANKIN045495
Etcm Ingredient
Quercetagetin-3,4'-dimethyl ether
Itcmdb Generated
ITX-INGREDIENT-BB7D3A6E8A34
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68385
Jx
2.08628
Jy
2.21959
Bic
0.7182
Cic
0.96
Phi
4.49901
Sic
0.79327
Log D
1.807
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
10.8182
In Ch I
InChI=1S/C17H14O8/c1-23-10-4-3-7(5-8(10)18)16-17(24-2)15(22)12-11(25-16)6-9(19)13(20)14(12)21/h3-6,18-21H,1-2H3
Mol Wt
346.291
Pmi X
166.122
Cas Id
59171-34-5
Energy
56.41
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
1.93203
Chi 3 P
9.94902
Chi V 0
13.2312
Chi V 1
7.04692
Chi V 2
5.14622
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
-0.33062
Dipole Y
0.65318
Dipole Z
-0.33281
Iac Mean
1.52156
In Ch Ikey
LIIZTGPIKLYGNT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
13.98298813.9829884813.983
Suppress
0
Chi V 3 C
0.65768
Chi V 3 P
3.71464
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
0.53055
Jurs Rncg
0.12752
Jurs Rncs
5.57491
Jurs Rpcg
0.16537
Jurs Rpcs
1.23819
Jurs Rpsa
0.46944
Jurs Sasa
513.507
Jurs Tasa
272.442
Jurs Tpsa
241.066
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
94.5497
Shadow Xz
47.2162
Shadow Yz
28.4135
Shadow Nu
3.75696
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/7192.mol2/TCM_database/2007_3d_all/18308.mol2
Reference
2, 660.2660
Chi V 3 Ch
0
Dipole Mag
0.80418
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
39.09
Es Sum Ss O
15.637
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
5.314
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.448
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.013
Es Sum S Ch3
2.63
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-66.684
Jurs Dpsa 3
96.6294
Jurs Fnsa 1
0.56492
Jurs Fnsa 2
-1.58669
Jurs Fnsa 3
-0.1611
Jurs Fpsa 1
0.43507
Jurs Fpsa 2
0.58813
Jurs Fpsa 3
0.02707
Jurs Pnsa 1
290.096
Jurs Pnsa 2
-814.773
Jurs Pnsa 3
-82.7245
Jurs Ppsa 1
223.412
Jurs Ppsa 3
13.9049
Jurs Wnsa 1
148.966
Jurs Wnsa 2
-418.392
Jurs Wnsa 3
-42.4797
Jurs Wpsa 1
114.724
Jurs Wpsa 3
7.14028
Num Pi Bonds
0
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
-2.83898
Drug Likeness
0.532
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
3.64479
Shadow Xyfrac
0.63969
Shadow Xzfrac
0.74114
Shadow Yzfrac
0.72222
Strain Energy
34.31
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
15.4708
Shadow Ylength
9.55385
Shadow Zlength
4.11789
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
-2.69917
Admet Solubility
-3.203
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
Quercetagetin 3,4'-dimethyl ether5,6,7,3'-Tetrahydroxy-3,4'-dimethoxyflavone5,6,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-oneLMPK12112993
Minimized Energy
22.1
Molecular Weight
346.070
Molecular Volume
254.84
Molecular Weight
346.288346.29
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
-1.876
Admet Ext Hepatotoxic
0.374043
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)
0.236
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）
0.532