ITCMDBv1
IngredientID 2005

2-hydroxychalcone

C15H12O2

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Herb: 1Ingredient: 1Target: 13Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2005
Core Entity Id
5417
Source Entity Count
1
Preferred Name
2-hydroxychalcone
Name En
Pubchem Id
5367146
Smiles Canonical
O=C(/C=C/c1ccccc1)c1ccccc1O
Molecular Formula
C15H12O2
Molecular Weight
224.2590
Inchikey
UDOOPSJCRMKSGL-ZHACJKMWSA-N
Inchi
InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)10-11-15(17)12-6-2-1-3-7-12/h1-11,16H/b11-10+
Isomeric Smiles
C1=CC=C(C=C1)C(=O)/C=C/C2=CC=CC=C2O
Cas Id
42224-53-3
Ob Score
37.3328
Mol Logp
3.2883
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
3
Drug Likeness
0.6410
Polar Surface Area
37.2900
Molecular Volume
172.8700
Alogp
3.4600

Names

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

Name
2'-hydroxychalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2'-hydroxychalcone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Hydroxychalcone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-hydroxychalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-hydroxychalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苦蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora flavescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-Hydroxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2-Hydroxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2-Hydroxybenzal)acetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2-Hydroxybenzal)acetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propen-1-one, 3-(2-hydroxyphenyl)-1-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propen-1-one, 3-(2-hydroxyphenyl)-1-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
42224-53-3
Role
alias
Source
HERB_v2
Preferred
No
Name
42224-53-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
644-78-0
Role
alias
Source
HERB_v2
Preferred
No
Name
644-78-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Salicylalacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Salicylalacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
(2E)-3-(2-Hydroxyphenyl)-1-phenyl-2-propen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(2-hydroxyphenyl)-1-phenyl-prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
.omega.-(Salicylidene)acetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
513067_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
644-78-0(FREE ACID)
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00855
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS017968
Role
alias
Source
TCMBank
Preferred
No
Name
ARONIS019357
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 211-422-1
Role
alias
Source
TCMBank
Preferred
No
Name
NSC170281
Role
alias
Source
TCMBank
Preferred
No
Name
NSC37432
Role
alias
Source
TCMBank
Preferred
No
Name
NSC640539
Role
alias
Source
TCMBank
Preferred
No
Name
NSC640539(FREE ACID)
Role
alias
Source
TCMBank
Preferred
No
Name
ST5039515
Role
alias
Source
TCMBank
Preferred
No
Name
trans-3-(O-Hydroxyphenyl)-1-phenyl-2-propen-1-one
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2'-hydroxychalcone苦蔘Sophora flavescens(2E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one(E)-2-Hydroxychalcone(E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one2-(2-Hydroxybenzal)acetophenone2-Propen-1-one, 3-(2-hydroxyphenyl)-1-phenyl-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one42224-53-3644-78-0Salicylalacetophenone2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal(2E)-3-(2-Hydroxyphenyl)-1-phenyl-2-propen-1-one(E)-3-(2-hydroxyphenyl)-1-phenyl-prop-2-en-1-one.omega.-(Salicylidene)acetophenone513067_ALDRICH644-78-0(FREE ACID)AI3-00855AIDS017968ARONIS019357EINECS 211-422-1NSC170281NSC37432NSC640539NSC640539(FREE ACID)ST5039515trans-3-(O-Hydroxyphenyl)-1-phenyl-2-propen-1-one

Cross References

Trusted external identifiers retained for this final record.

Cas
42224-53-3
Herb
HBIN005788
Npass
NPC141523
Tcmsp
MOL006574
Sym Map
SMIT08176
Pub Chem
5367146
Tcmbank
TCMBANKIN010646TCMBANKIN049759
Etcm Ingredient
2'-hydroxychalcone
Itcmdb Generated
ITX-INGREDIENT-DD9A37981C53ITX-INGREDIENT-EF33929F7603

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.8163
Jx
2.15053
Jy
2.19128
Bic
0.59915
Cic
1.27115
Phi
3.47838
Sic
0.68901
Log D
3.457
Sc 0
17
Sc 1
18
Sc 2
23
Type
Other ingredients
Alog P
3.46
Chi 0
12.0876
Chi 1
8.27085
Chi 2
6.98426
In Ch I
InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)10-11-15(17)12-6-2-1-3-7-12/h1-11,16H/b11-10+
Mol Wt
224.259
Pmi X
58.0869
Cas Id
42224-53-3
Energy
26.31
Sc 3 C
4
Sc 3 P
28
Smiles
c1([H])c([H])c(O[H])c(C(=O)\C([H])=C([H])\c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H]
Zagreb
82
37 Flag
37
Chi 3 C
0.81161
Chi 3 P
5.66372
Chi V 0
9.20631
Chi V 1
5.32644
Chi V 2
3.62541
C Count
15
Kappa 1
13.4321
Kappa 2
6.80529
Kappa 3
4
Mol Log P
3.288300000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
68.646
Chi 3 Ch
0
Dipole X
2.43136
Dipole Y
-1.2606
Dipole Z
0.0002
Iac Mean
1.28477
In Ch Ikey
UDOOPSJCRMKSGL-ZHACJKMWSA-N
Is Chiral
0
Ob Score
37.3327515437.333
Suppress
0
Tcm Name
苦蔘
Admet Bbb
0.312
Chi V 3 C
0.29186
Chi V 3 P
2.39623
Es Sum D O
11.792
Es Sum T N
0
E Adj Equ
190.962
E Adj Mag
254.084
Hba Count
1
Hbd Count
1
Iac Total
37.2585
Jurs Rasa
0.83171
Jurs Rncg
0.29152
Jurs Rncs
11.3074
Jurs Rpcg
0.58335
Jurs Rpcs
4.36777
Jurs Rpsa
0.16828
Jurs Sasa
410.037
Jurs Tasa
341.035
Jurs Tpsa
69.0021
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
68.307
Shadow Xz
37.6767
Shadow Yz
19.7027
Shadow Nu
3.91401
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/2'-hydroxychalcone.mol2
Chi V 3 Ch
0
Dipole Mag
2.73873
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
9.523
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.3
Kappa 2 Am
5.23296
Kappa 3 Am
2.89146
Num Hdonors
1
Num Chains
3
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
16.075
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.283
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.193
Es Sum Dss C
-0.202
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-369.461
Jurs Dpsa 3
42.1353
Jurs Fnsa 1
0.95052
Jurs Fnsa 2
-1.17427
Jurs Fnsa 3
-0.09716
Jurs Fpsa 1
0.04947
Jurs Fpsa 2
0.01594
Jurs Fpsa 3
0.0056
Jurs Pnsa 1
389.749
Jurs Pnsa 2
-481.493
Jurs Pnsa 3
-39.8352
Jurs Ppsa 1
20.2882
Jurs Ppsa 3
2.30005
Jurs Wnsa 1
159.812
Jurs Wnsa 2
-197.43
Jurs Wnsa 3
-16.3339
Jurs Wpsa 1
8.31891
Jurs Wpsa 3
0.9431
Num Pi Bonds
0
Tcm Name En
Sophora flavescens
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
38.116
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
1
Es Count Ss O
0
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
2
Num H Donors
1
Admet Alog P98
3.46
Admet Ext Ppb
4.53967
Drug Likeness
0.641
Es Count Aa Ch
9
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
0
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
2
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
12
Organic Count
17
Rad Of Gyration
3.28091
Shadow Xyfrac
0.68892
Shadow Xzfrac
0.8325
Shadow Yzfrac
0.77777
Strain Energy
28.58
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
224.084
Molecular Sasa
424.378
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3093
Shadow Ylength
7.4497
Shadow Zlength
3.40041
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C(C=C1)C(=O)/C=C/C2=CC=CC=C2O
Molecular Savol
378.425
Molecule Weight
224.27
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.67121
Admet Solubility
-3.621
Canonical Smiles
C1=CC=C(C=C1)C(=O)C=CC2=CC=CC=C2O
Herb Alias Names
644-78-042224-53-33-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one(E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one(2E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one(E)-2-Hydroxychalcone2-(2-Hydroxybenzal)acetophenoneSalicylalacetophenone2-Propen-1-one, 3-(2-hydroxyphenyl)-1-phenyl-
Minimized Energy
-2.27
Molecular Weight
224.080
Molecular Volume
172.87
Molecular Weight
224.255
Num Macro Chains
0
Molecular Formula
C15H12O2
Molecular Formula
C15H12O2
Molecular Formula
C15H12O2
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.084
Admet Ext Hepatotoxic
-4.15199
Admet Unknown Alog P98
0
Molecular Surface Area
231.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.186
Admet Ext Ppb Applicability#Md
11.266
Fda Maximum Daily Dose (Fdamdd)
0.086
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.33485
Admet Ext Ppb Applicability#Mdpvalue
0.352235
Molecular Fractional Polar Surface Area
0.161
Admet Ext Hepatotoxic Applicability#Md
9.49353
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.276255
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.23395
Quantitative Estimate Of Drug Likeness（Qed）
0.641