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: 1Ingredient: 1Target: 7Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46308
- Core Entity Id
- 89319
- Source Entity Count
- 1
- Preferred Name
- 2,3,4-trihydroxy-4'-methoxychalcone
- Name En
- Pubchem Id
- 155547739
- Smiles Canonical
- COc1ccc(/C=C\C(=O)c2ccc(O)c(O)c2O)cc1
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.2790
- Inchikey
- BYSMNFVBLGSCSW-XBXARRHUSA-N
- Inchi
- InChI=1S/C16H14O5/c1-21-11-5-2-10(3-6-11)4-8-13(17)12-7-9-14(18)16(20)15(12)19/h2-9,18-20H,1H3/b8-4+
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.9590
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 86.9900
- Molecular Volume
- 213.3400
- Alogp
- 2.9590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3,4-trihydroxy-4'-methoxychalcone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3,4-trihydroxy-4'-methoxychalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN021313
Etcm Ingredient
2,3,4-trihydroxy-4'-methoxychalcone
Itcmdb Generated
ITX-INGREDIENT-261FEF38C110ITX-INGREDIENT-27137E1B132B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.23685
Jx
2.1426
Jy
2.22723
Bic
0.65965
Cic
1.15546
Phi
4.61688
Sic
0.73693
Log D
2.507
Sc 0
21
Sc 1
22
Sc 2
30
Alog P
2.959
Chi 0
15.4054
Chi 1
10.0241
Chi 2
8.78635
Pmi X
68.7137
Energy
37.08
Sc 3 C
7
Sc 3 P
38
Smiles
C([H])(/C(=O)c1c([H])c([H])c(O[H])c(O[H])c1O[H])=C([H])/c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H]
Zagreb
104
37 Flag
37
Chi 3 C
1.40063
Chi 3 P
7.66243
Chi V 0
11.2769
Chi V 1
6.13005
Chi V 2
4.3002
C Count
16
Kappa 1
17.3554
Kappa 2
8.02222
Kappa 3
4.48753
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
78.497
Chi 3 Ch
0
Dipole X
-0.50666
Dipole Y
1.01028
Dipole Z
-0.00042
Iac Mean
1.44606
Is Chiral
0
Tcm Name
甘草
Admet Bbb
-0.643
Chi V 3 C
0.47171
Chi V 3 P
2.93833
Es Sum D O
11.961
Es Sum T N
0
E Adj Equ
261.678
E Adj Mag
354.413
Hba Count
2
Hbd Count
3
Iac Total
50.6123
Jurs Rasa
0.64119
Jurs Rncg
0.17544
Jurs Rncs
8.60943
Jurs Rpcg
0.26432
Jurs Rpcs
2.10678
Jurs Rpsa
0.3588
Jurs Sasa
471.226
Jurs Tasa
302.149
Jurs Tpsa
169.077
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
82.7966
Shadow Xz
47.2467
Shadow Yz
19.4171
Shadow Nu
4.89509
Tcm Name2
Glycyrrhiza glabra
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/甘草/Glycyrrhiza glabra/structure/2,3,4-trihydroxy-4'-methoxychalcone.mol2
Chi V 3 Ch
0
Dipole Mag
1.13021
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
28.234
Es Sum Ss O
5.028
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.086
Kappa 2 Am
6.42679
Kappa 3 Am
3.41885
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.448
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.428
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.845
Es Sum Dss C
-0.488
Es Sum S Ch3
1.563
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-258.683
Jurs Dpsa 3
73.8481
Jurs Fnsa 1
0.77447
Jurs Fnsa 2
-1.58093
Jurs Fnsa 3
-0.14065
Jurs Fpsa 1
0.22552
Jurs Fpsa 2
0.16047
Jurs Fpsa 3
0.01607
Jurs Pnsa 1
364.954
Jurs Pnsa 2
-744.975
Jurs Pnsa 3
-66.275
Jurs Ppsa 1
106.272
Jurs Ppsa 3
7.57315
Jurs Wnsa 1
171.976
Jurs Wnsa 2
-351.051
Jurs Wnsa 3
-31.2305
Jurs Wpsa 1
50.0779
Jurs Wpsa 3
3.56866
Num Pi Bonds
0
Tcm Name En
Radix Glycyrrhizae
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Admet Psa 2 D
88.677
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
1
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
5
Num H Donors
3
Admet Alog P98
2.959
Admet Ext Ppb
3.04887
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
1
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
14
Num Ring Bonds
12
Organic Count
21
Rad Of Gyration
3.63595
Shadow Xyfrac
0.68275
Shadow Xzfrac
0.83465
Shadow Yzfrac
0.78378
Strain Energy
31.4
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
286.084
Molecular Sasa
479.834
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.6461
Shadow Ylength
7.2851
Shadow Zlength
3.40056
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
3
Molecular Savol
427.508
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.6445
Admet Solubility
-2.961
Minimized Energy
5.68
Molecular Weight
286.080
Molecular Volume
213.34
Molecular Weight
286.279
Num Macro Chains
0
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.258
Admet Ext Hepatotoxic
-4.61046
Admet Unknown Alog P98
0
Molecular Surface Area
289.43
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.325
Admet Ext Ppb Applicability#Md
11.1878
Fda Maximum Daily Dose (Fdamdd)
0.591
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7275
Admet Ext Ppb Applicability#Mdpvalue
0.390509
Molecular Fractional Polar Surface Area
0.3
Admet Ext Hepatotoxic Applicability#Md
10.7058
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.036235
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.015139
Quantitative Estimate Of Drug Likeness（Qed）
0.457