ITCMDBv1
IngredientID 55927

3,3'-Dimethylquercetin

C17H16O7

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
55927
Core Entity Id
98938
Source Entity Count
1
Preferred Name
3,3'-Dimethylquercetin
Name En
Pubchem Id
162833924
Smiles Canonical
COc1cc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2OC)ccc1O
Molecular Formula
C17H16O7
Molecular Weight
332.3050
Inchikey
FAKIGXKXGPZHOO-DLBZAZTESA-N
Inchi
InChI=1S/C17H16O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,16-20H,1-2H3/t16-,17+/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
2.1130
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
Polar Surface Area
105.4500
Molecular Volume
251.0700
Alogp
2.1130

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3,3'-Dimethylquercetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3'-Dimethylquercetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,3'-Dimethylquercetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
怒潮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Redflowered Swisscentaury*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

怒潮LU CAORedflowered Swisscentaury*

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN054239
Etcm Ingredient
3,3'-Dimethylquercetin
Itcmdb Generated
ITX-INGREDIENT-5D949B84E464ITX-INGREDIENT-DFC58B96DE0F

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.77205
Jx
2.00836
Jy
2.13024
Bic
0.74777
Cic
0.8129
Phi
4.461
Sic
0.8227
Log D
1.989
Sc 0
24
Sc 1
26
Sc 2
38
Type
Other ingredients
Alog P
2.113
Chi 0
17.4304
Chi 1
11.4559
Chi 2
10.4408
Pmi X
165.267
Energy
40.66
Sc 3 C
10
Sc 3 P
53
Smiles
c1(O[H])c([H])c(O[C@@]([H])(c2c([H])c(OC([H])([H])[H])c(O[H])c([H])c2[H])[C@]([H])(OC([H])([H])[H])C3=O)c3c(O[H])c1[H]
Zagreb
128
Chi 3 C
1.8358
Chi 3 P
9.09231
Chi V 0
13.0161
Chi V 1
7.12451
Chi V 2
5.32832
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.61836
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
82.982
Chi 3 Ch
0
Dipole X
0.22802
Dipole Y
2.67695
Dipole Z
0.02174
Iac Mean
1.49346
Is Chiral
0
Suppress
0
Tcm Name
怒潮
Admet Bbb
-1.187
Chi V 3 C
0.67521
Chi V 3 P
3.88608
Es Sum D O
12.657
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
4
Hbd Count
3
Iac Total
59.7388
Jurs Rasa
0.60044
Jurs Rncg
0.14567
Jurs Rncs
1.24872
Jurs Rpcg
0.182
Jurs Rpcs
1.18692
Jurs Rpsa
0.39955
Jurs Sasa
493.957
Jurs Tasa
296.594
Jurs Tpsa
197.363
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
90.752
Shadow Xz
42.4914
Shadow Yz
29.2492
Shadow Nu
3.23954
Tcm Name2
LU CAO
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/2534.mol2
Reference
171, 660, 900, 4006, 4007
Chi V 3 Ch
0
Dipole Mag
2.68673
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
29.253
Es Sum Ss O
16.123
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7182
Kappa 2 Am
6.40406
Kappa 3 Am
2.87901
Num Chains
7
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
6.853
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.134
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.465
Es Sum S Ch3
2.767
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-155.821
Jurs Dpsa 3
83.0801
Jurs Fnsa 1
0.65772
Jurs Fnsa 2
-1.67104
Jurs Fnsa 3
-0.14509
Jurs Fpsa 1
0.34227
Jurs Fpsa 2
0.37493
Jurs Fpsa 3
0.0231
Jurs Pnsa 1
324.889
Jurs Pnsa 2
-825.421
Jurs Pnsa 3
-71.6648
Jurs Ppsa 1
169.068
Jurs Ppsa 3
11.4152
Jurs Wnsa 1
160.481
Jurs Wnsa 2
-407.723
Jurs Wnsa 3
-35.3994
Jurs Wpsa 1
83.5126
Jurs Wpsa 3
5.63864
Num Pi Bonds
0
Tcm Name En
Redflowered Swisscentaury*
Admet Psa 2 D
106.537
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
3
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
-1.827
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
3
Admet Alog P98
2.113
Admet Ext Ppb
-5.40813
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
0
Es Count Dss C
1
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 Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.44321
Shadow Xyfrac
0.68839
Shadow Xzfrac
0.71948
Shadow Yzfrac
0.71875
Strain Energy
36.1
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
332.09
Molecular Sasa
505.678
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8319
Shadow Ylength
9.53097
Shadow Zlength
4.26971
Admet Bbb Level
3
Molecular Savol
447.837
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.17721
Admet Solubility
-3.221
Minimized Energy
4.56
Molecular Weight
332.090
Molecular Volume
251.07
Molecular Weight
332.305
Molecule Formula
C17H14O7
Num Macro Chains
0
Molecular Formula
C17H16O7
Molecular Formula
C17H16O7
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
3
Molecular Polar Sasa
168.087
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.361
Admet Ext Hepatotoxic
-3.14199
Admet Unknown Alog P98
0
Molecular Surface Area
321.02
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
105.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.332
Admet Ext Ppb Applicability#Md
11.8068
Fda Maximum Daily Dose (Fdamdd)
0.116
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.8959
Admet Ext Ppb Applicability#Mdpvalue
0.142359
Molecular Fractional Polar Surface Area
0.328
Admet Ext Hepatotoxic Applicability#Md
11.7586
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000423
Quantitative Estimate Of Drug Likeness（Qed）
0.791