ITCMDBv1
IngredientID 752

2,4-dihydroxy-6-methoxy-3-methylacetophenone

C10H12O4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
752
Core Entity Id
4029
Source Entity Count
1
Preferred Name
2,4-dihydroxy-6-methoxy-3-methylacetophenone
Name En
Pubchem Id
902138
Smiles Canonical
CC1=C(C=C(C(=C1O)C(=O)C)OC)O
Molecular Formula
C10H12O4
Molecular Weight
196.2020
Inchikey
RFKMWWMZUHXFBA-UHFFFAOYSA-N
Inchi
InChI=1S/C10H12O4/c1-5-7(12)4-8(14-3)9(6(2)11)10(5)13/h4,12-13H,1-3H3
Isomeric Smiles
CC1=C(C(=C(C=C1O)OC)C(=O)C)O
Cas Id
Ob Score
Mol Logp
1.6174
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.7050
Polar Surface Area
66.7600
Molecular Volume
160.1800
Alogp
1.5550

Names

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

Name
2,4-Dihydroxy-6-methoxy-3-methylacetophenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4-dihydroxy-6-methoxy-3-methylacetophenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4-dihydroxy-6-methoxy-3-methylacetophenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4-dihydroxy-6-methoxy-3-methylacetophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2, 4-Dihydroxy-6-methoxy-3-methyl-acetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-dihydroxy-6-methoxy-3-methylaceto-phenone
Role
alias
Source
TCMBank
Preferred
No
Name
2,4Dihydroxy6methoxy3methylacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
83459-37-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
83459-37-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Ebracteolata compound B
Role
alias
Source
HERB_v2
Preferred
No
Name
Ebracteolata compound B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ebracteolata cpd B
Role
alias
Source
HERB_v2
Preferred
No
Name
Ebracteolata cpd B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
X0457TK6C8
Role
alias
Source
HERB_v2
Preferred
No
Name
X0457TK6C8
Role
alias
Source
itcmdb_public
Preferred
No
Name
月腺大戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUE XIAN DA JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EbracteoIate Euphorbia
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)ethanone2, 4-Dihydroxy-6-methoxy-3-methyl-acetophenone2,4-dihydroxy-6-methoxy-3-methylaceto-phenone2,4Dihydroxy6methoxy3methylacetophenone83459-37-4Ebracteolata compound BEbracteolata cpd BEthanone, 1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-X0457TK6C8月腺大戟YUE XIAN DA JIEbracteoIate Euphorbia

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004324
Npass
NPC43044
Tcmid
258945987
Pub Chem
902138
Tcmbank
TCMBANKIN017907TCMBANKIN055751
Etcm Ingredient
2,4-Dihydroxy-6-methoxy-3-methylacetophenone
Itcmdb Generated
ITX-INGREDIENT-0060792269E7ITX-INGREDIENT-E616C80B6890

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.09306
Jx
3.39173
Jy
3.57097
Bic
0.74175
Cic
0.71428
Phi
3.0027
Sic
0.81239
Log D
1.552
Sc 0
14
Sc 1
14
Sc 2
20
Alog P
1.555
Chi 0
10.8783
Chi 1
6.48527
Chi 2
5.92091
In Ch I
InChI=1S/C10H12O4/c1-5-7(12)4-8(14-3)9(6(2)11)10(5)13/h4,12-13H,1-3H3
Mol Wt
196.202
Pmi X
82.2084
Energy
20.04
Sc 3 C
6
Sc 3 P
26
Smiles
CC1=C(C=C(C(=C1O)C(=O)C)OC)O
Zagreb
68
Chi 3 C
1.23171
Chi 3 P
4.84707
Chi V 0
8.28827
Chi V 1
4.09106
Chi V 2
3.00274
Kappa 1
12.0714
Kappa 2
4.67999
Kappa 3
2.34319
Mol Log P
1.61742
Sc 3 Ch
0
Alog P Mr
51.353
Chi 3 Ch
0
Dipole X
1.23997
Dipole Y
-1.29329
Dipole Z
0.00012
Iac Mean
1.46048
In Ch Ikey
RFKMWWMZUHXFBA-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
月腺大戟
Admet Bbb
-0.747
Chi V 3 C
0.46893
Chi V 3 P
2.0624
Es Sum D O
11.187
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
2
Hbd Count
2
Iac Total
37.9726
Jurs Rasa
0.65132
Jurs Rncg
0.25773
Jurs Rncs
11.8195
Jurs Rpcg
0.29662
Jurs Rpcs
2.29255
Jurs Rpsa
0.34867
Jurs Sasa
351.542
Jurs Tasa
228.967
Jurs Tpsa
122.575
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
57.1605
Shadow Xz
25.2323
Shadow Yz
24.8063
Shadow Nu
2.73151
Tcm Name2
YUE XIAN DA JI
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/2422.mol2
Reference
678
Chi V 3 Ch
0
Dipole Mag
1.79168
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
18.966
Es Sum Ss O
4.882
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8483
Kappa 2 Am
3.87506
Kappa 3 Am
1.84703
Num Hdonors
2
Num Chains
6
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
1.311
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.232
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.304
Es Sum S Ch3
4.222
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-143.83
Jurs Dpsa 3
49.962
Jurs Fnsa 1
0.70456
Jurs Fnsa 2
-0.98534
Jurs Fnsa 3
-0.12411
Jurs Fpsa 1
0.29543
Jurs Fpsa 2
0.16393
Jurs Fpsa 3
0.01801
Jurs Pnsa 1
247.686
Jurs Pnsa 2
-346.388
Jurs Pnsa 3
-43.6298
Jurs Ppsa 1
103.856
Jurs Ppsa 3
6.33223
Jurs Wnsa 1
87.072
Jurs Wnsa 2
-121.77
Jurs Wnsa 3
-15.3377
Jurs Wpsa 1
36.5098
Jurs Wpsa 3
2.22604
Num Pi Bonds
0
Tcm Name En
EbracteoIate Euphorbia
Admet Psa 2 D
67.861
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
2
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
4
Num H Donors
2
Admet Alog P98
1.555
Admet Ext Ppb
-5.47201
Drug Likeness
0.705
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
1.87624
Shadow Xyfrac
0.67853
Shadow Xzfrac
0.79905
Shadow Yzfrac
0.80434
Strain Energy
19.2
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
196.074
Molecular Sasa
367.472
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.28735
Shadow Ylength
9.07045
Shadow Zlength
3.40007
Admet Bbb Level
3
Isomeric Smiles
CC1=C(C(=C(C=C1O)OC)C(=O)C)O
Molecular Savol
323.296
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.9622
Admet Solubility
-1.644
Canonical Smiles
CC1=C(C(=C(C=C1O)OC)C(=O)C)O
Herb Alias Names
Ebracteolata cpd B83459-37-41-(2,4-dihydroxy-6-methoxy-3-methylphenyl)ethanone2,4Dihydroxy6methoxy3methylacetophenoneEbracteolata compound BX0457TK6C82, 4-Dihydroxy-6-methoxy-3-methyl-acetophenoneEthanone, 1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-EbracteolatacpdB
Minimized Energy
0.84
Molecular Weight
196.070
Molecular Volume
160.18
Molecular Weight
196.2
Num Macro Chains
0
Molecular Formula
C10H12O4
Molecular Formula
C10H12O4
Molecular Formula
C10H12O4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.447
Admet Ext Hepatotoxic
0.417552
Admet Unknown Alog P98
0
Molecular Surface Area
217.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.327
Admet Ext Ppb Applicability#Md
10.0959
Fda Maximum Daily Dose (Fdamdd)
0.342
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1641
Admet Ext Ppb Applicability#Mdpvalue
0.880366
Molecular Fractional Polar Surface Area
0.307
Admet Ext Hepatotoxic Applicability#Md
10.3356
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000206
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.041139
Quantitative Estimate Of Drug Likeness（Qed）
0.705