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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1203
- Core Entity Id
- 4531
- Source Entity Count
- 1
- Preferred Name
- 2,6,2',4'-tetrahydroxy-6'-methoxychalcone
- Name En
- Pubchem Id
- 78385588
- Smiles Canonical
- COC1=CC(=CC(=C1C(=O)C=CC2=C(C=CC=C2O)O)O)O
- Molecular Formula
- C16H14O6
- Molecular Weight
- 302.2820
- Inchikey
- XFUBPGKNMBCAHX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O6/c1-22-15-8-9(17)7-14(21)16(15)13(20)6-5-10-11(18)3-2-4-12(10)19/h2-8,17-19,21H,1H3
- Isomeric Smiles
- COC1=CC(=CC(=C1C(=O)C=CC2=C(C=CC=C2O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4137
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5100
- Polar Surface Area
- 107.2200
- Molecular Volume
- 231.1800
- Alogp
- 2.7170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,6,2',4'-Tetrahydroxy-6'-methoxychalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6,2',4'-Tetrahydroxy-6’-Methoxychalcone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6,2',4'-tetrahydroxy-6'-methoxychalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6,2',4'-tetrahydroxy-6'-methoxychalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6,2',4'-tetrahydroxy-6'-methoxychalcone;7,2',6'-trihydroxy-5-methoxychalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(2,6-dihydroxyphenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT0X4
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,6,2',4'-Tetrahydroxy-6’-Methoxychalcone2,6,2',4'-tetrahydroxy-6'-methoxychalcone;7,2',6'-trihydroxy-5-methoxychalcone黄苓HUANG QIN(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(2,6-dihydroxyphenyl)prop-2-en-1-oneAC1NT0X4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004834HBIN004835
Tcmid
32035
Pub Chem
78385588
Tcmbank
TCMBANKIN013071TCMBANKIN061740
Itcmdb Generated
ITX-INGREDIENT-A932B4FB38E3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60693
Jx
2.3163
Jy
2.42461
Bic
0.72805
Cic
0.85249
Phi
4.81477
Sic
0.80883
Log D
2.331
Sc 0
22
Sc 1
23
Sc 2
32
Type
Other ingredients
Alog P
2.717
Chi 0
16.2756
Chi 1
10.4348
Chi 2
9.40349
In Ch I
InChI=1S/C16H14O6/c1-22-15-8-9(17)7-14(21)16(15)13(20)6-5-10-11(18)3-2-4-12(10)19/h2-8,17-19,21H,1H3
Mol Wt
302.282
Pmi X
116.544
Energy
46.21
Sc 3 C
8
Sc 3 P
41
Smiles
COC1=CC(=CC(=C1C(=O)C=CC2=C(C=CC=C2O)O)O)Oc1(O[H])c([H])c(OC([H])([H])[H])c(C(=O)\C([H])=C([H])/c2c(O[H])c([H])c([H])c([H])c2O[H])c(O[H])c1[H]
Zagreb
110
Chi 3 C
1.64534
Chi 3 P
7.59818
Chi V 0
11.6468
Chi V 1
6.27032
Chi V 2
4.44967
Kappa 1
18.3403
Kappa 2
8.20312
Kappa 3
4.52111
Mol Log P
2.413700000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
80.191
Chi 3 Ch
0
Dipole X
1.76531
Dipole Y
-0.45902
Dipole Z
0.36548
Iac Mean
1.48068
In Ch Ikey
XFUBPGKNMBCAHX-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
黄苓
Chi V 3 C
0.5207
Chi V 3 P
2.9939
Es Sum D O
12.18
Es Sum T N
0
E Adj Equ
281.523
E Adj Mag
384
Hba Count
2
Hbd Count
4
Iac Total
53.3045
Jurs Rasa
0.61394
Jurs Rncg
0.15971
Jurs Rncs
8.35102
Jurs Rpcg
0.24851
Jurs Rpcs
1.08043
Jurs Rpsa
0.38605
Jurs Sasa
464.605
Jurs Tasa
285.242
Jurs Tpsa
179.363
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
82.4193
Shadow Xz
46.3718
Shadow Yz
30.2491
Shadow Nu
3.00001
Tcm Name2
HUANG QIN
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/8316.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.86027
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
38.436
Es Sum Ss O
4.954
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.028
Kappa 2 Am
6.60874
Kappa 3 Am
3.47219
Num Hdonors
4
Num Chains
7
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
6.391
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.105
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.293
Es Sum Dss C
-0.614
Es Sum S Ch3
1.295
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-249.164
Jurs Dpsa 3
75.1999
Jurs Fnsa 1
0.76814
Jurs Fnsa 2
-1.73492
Jurs Fnsa 3
-0.14738
Jurs Fpsa 1
0.23185
Jurs Fpsa 2
0.17786
Jurs Fpsa 3
0.01447
Jurs Pnsa 1
356.884
Jurs Pnsa 2
-806.051
Jurs Pnsa 3
-68.4733
Jurs Ppsa 1
107.721
Jurs Ppsa 3
6.72663
Jurs Wnsa 1
165.81
Jurs Wnsa 2
-374.495
Jurs Wnsa 3
-31.8131
Jurs Wpsa 1
50.0476
Jurs Wpsa 3
3.12522
Num Pi Bonds
0
Admet Psa 2 D
109.492
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
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
6
Num H Donors
4
Admet Alog P98
2.717
Admet Ext Ppb
-2.16958
Drug Likeness
0.51
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
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 Hacceptors
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
3.22673
Shadow Xyfrac
0.61997
Shadow Xzfrac
0.67303
Shadow Yzfrac
0.68262
Strain Energy
38.85
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
302.079
Molecular Sasa
489.47
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3771
Shadow Ylength
9.24662
Shadow Zlength
4.79233
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC(=C1C(=O)C=CC2=C(C=CC=C2O)O)O)O
Molecular Savol
436.64
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.69606
Admet Solubility
-2.841
Canonical Smiles
COC1=CC(=CC(=C1C(=O)C=CC2=C(C=CC=C2O)O)O)O
Minimized Energy
7.36
Molecular Volume
231.18
Molecular Weight
302.279302.28 g/mol
Num Macro Chains
0
Molecular Formula
C16H14O6
Molecular Formula
C16H14O6
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.553
Admet Ext Hepatotoxic
-0.623603
Admet Unknown Alog P98
0
Molecular Surface Area
300.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
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
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.391
Admet Ext Ppb Applicability#Md
11.7668
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.3308
Admet Ext Ppb Applicability#Mdpvalue
0.154035
Molecular Fractional Polar Surface Area
0.356
Admet Ext Hepatotoxic Applicability#Md
11.25
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002715