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Herb: 1Ingredient: 1Target: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3578
- Core Entity Id
- 7163
- Source Entity Count
- 1
- Preferred Name
- 3,5-dimethoxyacetophenone
- Name En
- Pubchem Id
- 95997
- Smiles Canonical
- COc1cc(OC)cc(C(C)=O)c1
- Molecular Formula
- C10H12O3
- Molecular Weight
- 180.2030
- Inchikey
- YJKHOUIVWKQRSL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O3/c1-7(11)8-4-9(12-2)6-10(5-8)13-3/h4-6H,1-3H3
- Isomeric Smiles
- CC(=O)C1=CC(=CC(=C1)OC)OC
- Cas Id
- 39151-19-4
- Ob Score
- 27.6130
- Mol Logp
- 1.9064
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6660
- Polar Surface Area
- 35.5300
- Molecular Volume
- 149.8900
- Alogp
- 1.5370
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3',5'-dimethoxyacetophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-Dimethoxyacetophenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,5-Dimethoxyacetophenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5-dimethoxyacetophenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5-dimethoxyacetophenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白茅根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI MAO GEN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(3,5-Dimethoxyphenyl)ethan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(3,5-Dimethoxyphenyl)ethan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(3,5-Dimethoxyphenyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(3,5-Dimethoxyphenyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3 inverted exclamation marka,5 inverted exclamation marka-Dimethoxyacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
3 inverted exclamation marka,5 inverted exclamation marka-Dimethoxyacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',5'-Dimethoxyacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
3',5'-Dimethoxyacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
39151-19-4
Role
alias
Source
HERB_v2
Preferred
No
Name
39151-19-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-(3,5-dimethoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-(3,5-dimethoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00008739
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00008739
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000084838
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000084838
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000019184
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000019184
Role
alias
Source
HERB_v2
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
161721_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3′,5′-Dimethoxyacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone, 3',5'-dimethoxy- (6CI,7CI)
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 254-322-3
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0034836
Role
alias
Source
TCMBank
Preferred
No
Name
NSC46884
Role
alias
Source
TCMBank
Preferred
No
Name
ST5308643
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00155371
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3',5'-dimethoxyacetophenone白茅根BAI MAO GEN1-(3,5-Dimethoxyphenyl)ethan-1-one1-(3,5-Dimethoxyphenyl)ethanone3 inverted exclamation marka,5 inverted exclamation marka-Dimethoxyacetophenone39151-19-4Ethanone, 1-(3,5-dimethoxyphenyl)-MFCD00008739MLS000084838SMR0000191847.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal161721_ALDRICH3′,5′-DimethoxyacetophenoneAcetophenone, 3',5'-dimethoxy- (6CI,7CI)EINECS 254-322-3EU-0034836NSC46884ST5308643ZINC00155371
Cross References
Trusted external identifiers retained for this final record.
Cas
39151-19-4
Herb
HBIN007646
Npass
NPC166591
Tcmsp
MOL007468
Sym Map
SMIT08900
Pub Chem
95997
Tcmbank
TCMBANKIN016959TCMBANKIN020329
Etcm Ingredient
3,5-Dimethoxyacetophenone
Itcmdb Generated
ITX-INGREDIENT-1300DB5F1CEBITX-INGREDIENT-EB99495134DC
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.87314
Jx
3.01814
Jy
3.18513
Bic
0.70291
Cic
0.82729
Phi
3.1678
Sic
0.77643
Log D
1.537
Sc 0
13
Sc 1
13
Sc 2
17
Type
Other ingredients
Alog P
1.537
Chi 0
9.84493
Chi 1
6.16823
Chi 2
5.25975
In Ch I
InChI=1S/C10H12O3/c1-7(11)8-4-9(12-2)6-10(5-8)13-3/h4-6H,1-3H3
Mol Wt
180.2029999999999
Pmi X
82.4196
Cas Id
39151-19-4
Energy
14.03
Sc 3 C
4
Sc 3 P
20
Smiles
C(c1c([H])c(OC([H])([H])[H])c([H])c(OC([H])([H])[H])c1[H])(=O)C([H])([H])[H]
Zagreb
60
37 Flag
37
Chi 3 C
0.90824
Chi 3 P
4.03634
Chi V 0
7.95679
Chi V 1
3.91091
Chi V 2
2.65752
C Count
10
Kappa 1
11.0769
Kappa 2
5.02422
Kappa 3
3
Mol Log P
1.9064
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
49.387
Chi 3 Ch
0
Dipole X
1.42801
Dipole Y
-0.46602
Dipole Z
-0.00035
Iac Mean
1.4041
In Ch Ikey
YJKHOUIVWKQRSL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
27.61327.61340737
Suppress
0
Tcm Name
白茅根
Admet Bbb
-0.235
Chi V 3 C
0.32147
Chi V 3 P
1.75797
Es Sum D O
11.07
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
3
Hbd Count
0
Iac Total
35.1027
Jurs Rasa
0.74788
Jurs Rncg
0.33682
Jurs Rncs
7.43454
Jurs Rpcg
0.37794
Jurs Rpcs
2.7385
Jurs Rpsa
0.25211
Jurs Sasa
351.042
Jurs Tasa
262.539
Jurs Tpsa
88.5027
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
54.9091
Shadow Xz
28.01
Shadow Yz
25.1504
Shadow Nu
2.99756
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/白茅根/structure/3',5'-dimethoxyacetophenone.mol2
Chi V 3 Ch
0
Dipole Mag
1.50213
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
0
Es Sum Ss O
10.03
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.89467
Kappa 2 Am
4.16198
Kappa 3 Am
2.37137
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.099
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.852
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.003
Es Sum S Ch3
4.616
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-42.8543
Jurs Dpsa 3
37.0314
Jurs Fnsa 1
0.56103
Jurs Fnsa 2
-0.58169
Jurs Fnsa 3
-0.08343
Jurs Fpsa 1
0.43896
Jurs Fpsa 2
0.18525
Jurs Fpsa 3
0.02206
Jurs Pnsa 1
196.948
Jurs Pnsa 2
-204.196
Jurs Pnsa 3
-29.2869
Jurs Ppsa 1
154.094
Jurs Ppsa 3
7.74452
Jurs Wnsa 1
69.1369
Jurs Wnsa 2
-71.6813
Jurs Wnsa 3
-10.2809
Jurs Wpsa 1
54.0933
Jurs Wpsa 3
2.71865
Num Pi Bonds
0
Tcm Name En
BAI MAO GEN
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
Admet Psa 2 D
35.16
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
0
Es Count Ss O
2
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
3
Num H Donors
0
Admet Alog P98
1.537
Admet Ext Ppb
-0.596386
Drug Likeness
0.666
Es Count Aa Ch
3
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
0
Es Count Dss C
1
Es Count S Ch3
3
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
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.889
Shadow Xyfrac
0.58197
Shadow Xzfrac
0.80827
Shadow Yzfrac
0.79905
Strain Energy
15.81
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
180.079
Molecular Sasa
364.892
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.192
Shadow Ylength
9.25715
Shadow Zlength
3.40009
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(=O)C1=CC(=CC(=C1)OC)OC
Molecular Savol
319.937
Molecule Weight
180.22
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.72304
Admet Solubility
-2.192
Canonical Smiles
CC(=O)C1=CC(=CC(=C1)OC)OC
Herb Alias Names
3',5'-Dimethoxyacetophenone39151-19-41-(3,5-Dimethoxyphenyl)ethanone1-(3,5-Dimethoxyphenyl)ethan-1-oneEthanone, 1-(3,5-dimethoxyphenyl)-MFCD00008739MLS0000848383 inverted exclamation marka,5 inverted exclamation marka-DimethoxyacetophenoneSMR000019184
Minimized Energy
-1.78
Molecular Weight
180.080
Molecular Volume
149.89
Molecular Weight
180.2
Num Macro Chains
0
Molecular Formula
C10H12O3
Molecular Formula
C10H12O3
Molecular Formula
C10H12O3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.161
Admet Ext Hepatotoxic
-2.51225
Admet Unknown Alog P98
0
Molecular Surface Area
208.68
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.152
Admet Ext Ppb Applicability#Md
8.64288
Fda Maximum Daily Dose (Fdamdd)
0.035
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.226
Admet Ext Ppb Applicability#Mdpvalue
0.999411
Molecular Fractional Polar Surface Area
0.17
Admet Ext Hepatotoxic Applicability#Md
10.5
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.026857
Quantitative Estimate Of Drug Likeness（Qed）
0.666