ITCMDBv1
IngredientID 8075

7,2',6'-trihydroxy-5-methoxychalcone

C16H14O6

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8075
Core Entity Id
12148
Source Entity Count
1
Preferred Name
7,2',6'-trihydroxy-5-methoxychalcone
Name En
Pubchem Id
5321869
Smiles Canonical
COc1cc(O)cc(O)c1C(=O)/C=C\c1c(O)cccc1O
Molecular Formula
C16H14O6
Molecular Weight
302.2820
Inchikey
XFUBPGKNMBCAHX-AATRIKPKSA-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/b6-5+
Isomeric Smiles
COC1=CC(=CC(=C1C(=O)/C=C/C2=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
231.5200
Alogp
2.7170

Names

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

Name
7,2',6'-Trihydroxy-5-Methoxychalcone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7,2',6'-Trihydroxy-5-methoxychalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,2',6'-Trihydroxy-5-methoxychalcone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7,2',6'-trihydroxy-5-methoxychalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7,2',6'-trihydroxy-5-methoxychalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黄苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Baikal Skullcap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-(2,6-dihydroxyphenyl)-2-propen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-(2,6-dihydroxyphenyl)-2-propen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
92519-97-6
Role
alias
Source
HERB_v2
Preferred
No
Name
92519-97-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901139265
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901139265
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

黄苓HUANG QINBaikal Skullcap(2E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-(2,6-dihydroxyphenyl)-2-propen-1-one92519-97-6DTXSID901139265

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012891
Npass
NPC147628
Tcmid
2111021753
Sym Map
SMIT17909SMIT18017
Pub Chem
5321869
Tcmbank
TCMBANKIN057467
Etcm Ingredient
7,2',6'-Trihydroxy-5-methoxychalcone
Itcmdb Generated
ITX-INGREDIENT-47FEE3E2FA63ITX-INGREDIENT-DAC05FA6B6D9

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
10.4347
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/b6-5+
Mol Wt
302.282
Pmi X
119.035
Energy
45.63
Sc 3 C
8
Sc 3 P
41
Smiles
c1(O[H])c([H])c(O[H])c(C(=O)\C([H])=C([H])/c2c(O[H])c([H])c([H])c([H])c2O[H])c(OC([H])([H])[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
1.71491
Dipole Y
1.90225
Dipole Z
-0.16566
Iac Mean
1.48068
In Ch Ikey
XFUBPGKNMBCAHX-AATRIKPKSA-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
0.61453
Jurs Rncg
0.15971
Jurs Rncs
8.4537
Jurs Rpcg
0.24851
Jurs Rpcs
0.96038
Jurs Rpsa
0.38546
Jurs Sasa
468.092
Jurs Tasa
287.658
Jurs Tpsa
180.434
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
82.2755
Shadow Xz
47.025
Shadow Yz
30.1723
Shadow Nu
2.97872
Tcm Name2
HUANG QIN
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/8567.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.5665
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
-250.718
Jurs Dpsa 3
75.5266
Jurs Fnsa 1
0.7678
Jurs Fnsa 2
-1.73416
Jurs Fnsa 3
-0.14721
Jurs Fpsa 1
0.23219
Jurs Fpsa 2
0.17811
Jurs Fpsa 3
0.01414
Jurs Pnsa 1
359.405
Jurs Pnsa 2
-811.744
Jurs Pnsa 3
-68.9049
Jurs Ppsa 1
108.687
Jurs Ppsa 3
6.62168
Jurs Wnsa 1
168.235
Jurs Wnsa 2
-379.971
Jurs Wnsa 3
-32.2539
Jurs Wpsa 1
50.8754
Jurs Wpsa 3
3.09955
Num Pi Bonds
0
Tcm Name En
Baikal Skullcap
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
3.24587
Shadow Xyfrac
0.63796
Shadow Xzfrac
0.68
Shadow Yzfrac
0.69688
Strain Energy
38.92
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
14.3524
Shadow Ylength
8.98565
Shadow Zlength
4.8183
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC(=C1C(=O)/C=C/C2=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
Herb Alias Names
DTXSID901139265(2E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-(2,6-dihydroxyphenyl)-2-propen-1-one92519-97-6
Minimized Energy
6.71
Molecular Weight
302.080
Molecular Volume
231.52
Molecular Weight
302.279
Num Macro Chains
0
Molecular Formula
C16H14O6
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
Fda Maximum Daily Dose (Fdamdd)
0.828
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
Quantitative Estimate Of Drug Likeness（Qed）
0.510