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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 501
- Core Entity Id
- 3750
- Source Entity Count
- 1
- Preferred Name
- 2,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxy-phenyl)-1-propanone
- Name En
- Pubchem Id
- 11053814
- Smiles Canonical
- COc1cc(C(=O)[C@H](O)CO)cc(OC)c1O
- Molecular Formula
- C11H14O6
- Molecular Weight
- 242.2270
- Inchikey
- QJWLBLCJYZLCLM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H14O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,12-13,15H,5H2,1-2H3
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)C(=O)C(CO)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0547
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6260
- Polar Surface Area
- 96.2200
- Molecular Volume
- 189.3300
- Alogp
- 0.2190
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-dihydroxy-1-(4-hydroxy, 3,5-dimethoxy phenyl)-1-propanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-dihydroxy-1-(4-hydroxy, 3,5-dimethoxy phenyl)-1-propanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxy-phenyl)-1-propanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxy-phenyl)-1-propanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
芦根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Phragmites communis Trin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,3,4'-Trihydroxy-3',5'-dimethoxypropiophene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,4'-Trihydroxy-3',5'-dimethoxypropiophene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,4'-Trihydroxy-3',5'-dimethoxypropiophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,4'-Trihydroxy-3',5'-dimethoxypropiophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-1-propanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-1-propanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
33900-74-2
Role
alias
Source
HERB_v2
Preferred
No
Name
33900-74-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015999184
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015999184
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-69631
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-69631
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10453528
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10453528
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9769
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9769
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL670562
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL670562
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
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,3-dihydroxy-1-(4-hydroxy, 3,5-dimethoxy phenyl)-1-propanone芦根Phragmites communis Trin2,3,4'-Trihydroxy-3',5'-dimethoxypropiophene2,3,4'-Trihydroxy-3',5'-dimethoxypropiophenone2,3-Dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-1-propanone2,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one33900-74-2AKOS015999184DA-69631DTXSID10453528FS-9769SCHEMBL6705622.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004038
Npass
NPC318415
Tcmid
5906
Pub Chem
11053814
Tcmbank
TCMBANKIN019548TCMBANKIN025423
Etcm Ingredient
2,3-dihydroxy-1-(4-hydroxy, 3,5-dimethoxy phenyl)-1-propanone
Itcmdb Generated
ITX-INGREDIENT-1338E662CFA4ITX-INGREDIENT-B3F2D09380F7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45482
Jx
3.05554
Jy
3.26795
Bic
0.78656
Cic
0.63264
Phi
4.73457
Sic
0.84522
Log D
0.195
Sc 0
17
Sc 1
17
Sc 2
23
Alog P
0.219
Chi 0
12.9996
Chi 1
8.04444
Chi 2
6.6719
In Ch I
InChI=1S/C11H14O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,12-13,15H,5H2,1-2H3
Mol Wt
242.227
Pmi X
107.984
Energy
16.1
Sc 3 C
6
Sc 3 P
30
Smiles
c1([H])c(C(=O)[C@]([H])(O[H])C([H])([H])O[H])c([H])c(OC([H])([H])[H])c(O[H])c1OC([H])([H])[H]
Zagreb
80
37 Flag
37
Chi 3 C
1.1206
Chi 3 P
6.03198
Chi V 0
9.50554
Chi V 1
4.82852
Chi V 2
3.29199
C Count
11
Kappa 1
15.0588
Kappa 2
6.80529
Kappa 3
3.48444
Mol Log P
-0.05470000000000014
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
58.821
Chi 3 Ch
0
Dipole X
2.03934
Dipole Y
0.61412
Dipole Z
-1.10733
Iac Mean
1.50689
In Ch Ikey
QJWLBLCJYZLCLM-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
芦根
Admet Bbb
-1.631
Chi V 3 C
0.40729
Chi V 3 P
2.2399
Es Sum D O
11.62
Es Sum T N
0
E Adj Equ
182.74
E Adj Mag
254.084
Hba Count
3
Hbd Count
3
Iac Total
46.7136
Jurs Rasa
0.5244
Jurs Rncg
0.18271
Jurs Rncs
9.16199
Jurs Rpcg
0.22259
Jurs Rpcs
1.45159
Jurs Rpsa
0.47559
Jurs Sasa
415.434
Jurs Tasa
217.857
Jurs Tpsa
197.577
Num Atoms
17
Num Bonds
17
Num Rings
1
Shadow Xy
68.0391
Shadow Xz
36.0364
Shadow Yz
30.5073
Shadow Nu
2.82668
V Adj Equ
151.02
V Adj Mag
172.974
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/芦根/structure/2,3-dihydroxy-1-(4-hydroxy, 3,5-dimethoxy phenyl)-1-propanone.mol2
Chi V 3 Ch
0
Dipole Mag
2.40047
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
27.541
Es Sum Ss O
9.73
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.7537
Kappa 2 Am
5.85207
Kappa 3 Am
2.87398
Num Hdonors
3
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
2.525
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.043
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.677
Es Sum S Ch3
2.649
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-19.8142
Jurs Dpsa 3
83.6836
Jurs Fnsa 1
0.52384
Jurs Fnsa 2
-1.12725
Jurs Fnsa 3
-0.17017
Jurs Fpsa 1
0.47615
Jurs Fpsa 2
0.41355
Jurs Fpsa 3
0.03127
Jurs Pnsa 1
217.624
Jurs Pnsa 2
-468.294
Jurs Pnsa 3
-70.692
Jurs Ppsa 1
197.81
Jurs Ppsa 3
12.9917
Jurs Wnsa 1
90.4085
Jurs Wnsa 2
-194.545
Jurs Wnsa 3
-29.3679
Jurs Wpsa 1
82.177
Jurs Wpsa 3
5.39717
Num Pi Bonds
0
Tcm Name En
Phragmites communis Trin
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Admet Psa 2 D
97.607
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.677
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.506
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
0.219
Admet Ext Ppb
-1.14132
Drug Likeness
0.626
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
2
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
6
Organic Count
17
Rad Of Gyration
2.34211
Shadow Xyfrac
0.56045
Shadow Xzfrac
0.70909
Shadow Yzfrac
0.71033
Strain Energy
18.13
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
242.079
Molecular Sasa
419.454
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9856
Shadow Ylength
10.1288
Shadow Zlength
4.24015
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)C(=O)C(CO)O
Molecular Savol
368.581
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.25372
Admet Solubility
-0.484
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C(=O)C(CO)O
Herb Alias Names
33900-74-22,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one2,3,4'-Trihydroxy-3',5'-dimethoxypropiophenone2,3,4'-Trihydroxy-3',5'-dimethoxypropiopheneSCHEMBL670562DTXSID104535282,3-Dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-1-propanoneAKOS015999184FS-9769DA-69631
Minimized Energy
-2.03
Molecular Weight
242.080
Molecular Volume
189.33
Molecular Weight
242.225
Num Macro Chains
0
Molecular Formula
C11H14O6
Molecular Formula
C11H14O6
Molecular Formula
C11H14O6
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.102
Admet Ext Hepatotoxic
-0.856173
Admet Unknown Alog P98
0
Molecular Surface Area
257.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.386
Admet Ext Ppb Applicability#Md
11.9384
Fda Maximum Daily Dose (Fdamdd)
0.014
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.6811
Admet Ext Ppb Applicability#Mdpvalue
0.108369
Molecular Fractional Polar Surface Area
0.373
Admet Ext Hepatotoxic Applicability#Md
10.4845
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.027989
Quantitative Estimate Of Drug Likeness（Qed）
0.626