Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 758
- Core Entity Id
- 4035
- Source Entity Count
- 1
- Preferred Name
- Wln: qr cq dv1
- Name En
- Pubchem Id
- 440082
- Smiles Canonical
- CC(=O)C1=C(C=C(C=C1OC(=O)C)O)O
- Molecular Formula
- C10H10O5
- Molecular Weight
- 152.1490
- Inchikey
- NJCUKDFYGDWNOS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H10O5/c1-5(11)10-8(14)3-7(13)4-9(10)15-6(2)12/h3-4,13-14H,1-2H3
- Isomeric Smiles
- CC(=O)C1=C(C=C(C=C1)O)O
- Cas Id
- Ob Score
- 36.4910
- Mol Logp
- 1.2257
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4350
- Polar Surface Area
- 57.5300
- Molecular Volume
- 116.6100
- Alogp
- 1.0850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2',4'-Dihydroxyacetophenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
,2,4-dihydroxyacetophenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
,2,4-dihydroxyacetophenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2',4'-Dihydroxyacetophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4-Dihydroxy Acetophenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4-Dihydroxyacetophenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Wln: Qr Cq Dv1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wln: qr cq dv1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wln: qr cq dv1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese AngeIica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Chinese Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2-acetyl-3,5-dihydroxyphenyl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2-acetyl-3,5-dihydroxyphenyl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,4-Dihydroxyphenyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4-Dihydroxyphenyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-hydroxyphenyl)-2-oxidanyl-ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(4-hydroxyphenyl)-2-oxidanyl-ethanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Acetyl-2,4-dihydroxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Acetyl-2,4-dihydroxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[2-(Acetyloxy)-4,6-dihydroxyphenyl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[2-(Acetyloxy)-4,6-dihydroxyphenyl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4'-Dihydroxyacetophenone
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,4'-Dihydroxyacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-Dihydroxyacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dihydroxyacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Bromo-2 inverted exclamation marka,4 inverted exclamation marka-dihydroxyacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Bromo-2 inverted exclamation marka,4 inverted exclamation marka-dihydroxyacetophenone
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-HYDROXY-1-(4-HYDROXY-PHENYL)-ETHANONE
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-1-(4-hydroxyphenyl)ethanone, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-1-(4-hydroxyphenyl)ethanone, 9CI
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-hydroxy-1-(4-hydroxyphenyl)ethan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-1-(4-hydroxyphenyl)ethan-1-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-hydroxy-1-(4-hydroxyphenyl)ethanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Acetylresorcinol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Acetylresorcinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxyacetylphenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Hydroxyacetylphenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxyphenacyl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Hydroxyphenacyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
5-ACETYLOXY-4-ACETYL-RESORCINOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-ACETYLOXY-4-ACETYL-RESORCINOL
Role
alias
Source
HERB_v2
Preferred
No
Name
52751-41-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
52751-41-4
Role
alias
Source
HERB_v2
Preferred
No
Name
5706-85-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
5706-85-4
Role
alias
Source
TCMBank
Preferred
No
Name
89-84-9
Role
alias
Source
HERB_v2
Preferred
No
Name
89-84-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
A817548
Role
alias
Source
SymMap_v2
Preferred
No
Name
A817548
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L98N4
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L98N4
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-64121
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-64121
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK-75689
Role
alias
Source
TCMBank
Preferred
No
Name
AK-75689
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS006271758
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS006271758
Role
alias
Source
TCMBank
Preferred
No
Name
C13635
Role
alias
Source
TCMBank
Preferred
No
Name
C13635
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:35164
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:35164
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL1908015
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL1908015
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5A6240
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5A6240
Role
alias
Source
SymMap_v2
Preferred
No
Name
DB-317132
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-317132
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20331469
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID20331469
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30675503
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30675503
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-(2,4-dihydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-(2,4-dihydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
FT-0698617
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0698617
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxymethyl p-hydroxyphenyl ketone
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hydroxymethyl p-hydroxyphenyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
KB-173019
Role
alias
Source
SymMap_v2
Preferred
No
Name
KB-173019
Role
alias
Source
TCMBank
Preferred
No
Name
RESAACETOPHENONE, PRACT
Role
alias
Source
SymMap_v2
Preferred
No
Name
RESAACETOPHENONE, PRACT
Role
alias
Source
TCMBank
Preferred
No
Name
Resacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Resacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Resoacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Resoacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Resorcinol, 4-acetyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Resorcinol, 4-acetyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
SBB062869
Role
alias
Source
TCMBank
Preferred
No
Name
SBB062869
Role
alias
Source
SymMap_v2
Preferred
No
Name
SC-53368
Role
alias
Source
SymMap_v2
Preferred
No
Name
SC-53368
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2596535
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2596535
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL26358
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL26358
Role
alias
Source
SymMap_v2
Preferred
No
Name
TX-010154
Role
alias
Source
SymMap_v2
Preferred
No
Name
TX-010154
Role
alias
Source
TCMBank
Preferred
No
Name
WT82563
Role
alias
Source
TCMBank
Preferred
No
Name
WT82563
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC13542648
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC13542648
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Hydroxybenzoylcarbinol
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Hydroxybenzoylcarbinol
Role
alias
Source
TCMBank
Preferred
No
Name
p-hydroxyphenacyl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-hydroxyphenacyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2',4'-Dihydroxyacetophenone,2,4-dihydroxyacetophenone2,4-Dihydroxy Acetophenone2,4-Dihydroxyacetophenone当归DANG GUIChinese AngeIicaChinese Angelica(2-acetyl-3,5-dihydroxyphenyl) acetate1-(2,4-Dihydroxyphenyl)ethanone1-(4-hydroxyphenyl)-2-oxidanyl-ethanone1-Acetyl-2,4-dihydroxybenzene1-[2-(Acetyloxy)-4,6-dihydroxyphenyl]ethanone2,4'-Dihydroxyacetophenone2-Bromo-2 inverted exclamation marka,4 inverted exclamation marka-dihydroxyacetophenone2-HYDROXY-1-(4-HYDROXY-PHENYL)-ETHANONE2-Hydroxy-1-(4-hydroxyphenyl)ethanone, 9CI2-hydroxy-1-(4-hydroxyphenyl)ethan-1-one2-hydroxy-1-(4-hydroxyphenyl)ethanone4-Acetylresorcinol4-Hydroxyacetylphenol4-Hydroxyphenacyl alcohol5-ACETYLOXY-4-ACETYL-RESORCINOL52751-41-45706-85-489-84-9A817548AC1L98N4AJ-64121AK-75689AKOS006271758C13635CHEBI:35164CHEMBL1908015CTK5A6240DB-317132DTXSID20331469DTXSID30675503Ethanone, 1-(2,4-dihydroxyphenyl)-FT-0698617Hydroxymethyl p-hydroxyphenyl ketoneKB-173019RESAACETOPHENONE, PRACTResacetophenoneResoacetophenoneResorcinol, 4-acetyl-SBB062869SC-53368SCHEMBL2596535SCHEMBL26358TX-010154WT82563ZINC13542648p-Hydroxybenzoylcarbinolp-hydroxyphenacyl alcohol
Cross References
Trusted external identifiers retained for this final record.
Cas
89-84-9
Herb
HBIN004331HBIN004333HBIN048349
Npass
NPC161617NPC212718
Tcmid
2499330473427395748
Tcmsp
MOL006869
Sym Map
SMIT02375SMIT02458SMIT08410SMIT15096
Tcm Id
8898
Pub Chem
440082467799126990
Tcmbank
TCMBANKIN017662TCMBANKIN039648TCMBANKIN048158
Etcm Ingredient
2,4-Dihydroxyacetophenone
Itcmdb Generated
ITX-INGREDIENT-5C89D4139DFDITX-INGREDIENT-C4B409F21D9F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
3.10403
Jy
3.22608
Bic
0.72829
Cic
0.61408
Phi
2.02665
Sic
0.82249
Log D
0.754
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
1.085
Chi 0
8.43072
Chi 1
5.10906
Chi 2
4.80338
In Ch I
InChI=1S/C10H10O5/c1-5(11)10-8(14)3-7(13)4-9(10)15-6(2)12/h3-4,13-14H,1-2H3InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
Mol Wt
152.149210.185
Pmi X
32.6847
Energy
16.72
Sc 3 C
4
Sc 3 P
17
Smiles
CC(=O)C1=C(C=C(C=C1OC(=O)C)O)Oc1([H])c([H])c(C(=O)C([H])([H])[H])c(O[H])c([H])c1O[H]
Zagreb
52
37 Flag
37
Chi 3 C
0.99379
Chi 3 P
3.35415
Chi V 0
6.03472
Chi V 1
3.13937
Chi V 2
2.25763
C Count
8
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.21453
Mol Log P
1.22571.3004
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
39.849
Chi 3 Ch
0
Dipole X
-0.87581
Dipole Y
-2.23953
Dipole Z
-6e-05
Iac Mean
1.47135
In Ch Ikey
NJCUKDFYGDWNOS-UHFFFAOYSA-NSULYEHHGGXARJS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
36.49136.49135585
Suppress
01
Tcm Name
当归
Admet Bbb
-0.751
Chi V 3 C
0.31331
Chi V 3 P
1.3606
Es Sum D O
10.735
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
1
Hbd Count
2
Iac Total
27.9557
Jurs Rasa
0.56136
Jurs Rncg
0.32963
Jurs Rncs
17.2357
Jurs Rpcg
0.44018
Jurs Rpcs
3.61472
Jurs Rpsa
0.43863
Jurs Sasa
302.896
Jurs Tasa
170.034
Jurs Tpsa
132.861
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
44.6874
Shadow Xz
26.9575
Shadow Yz
18.0163
Shadow Nu
2.9067
Tcm Name2
DANG GUI
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/2380.mol2/TCM_database/2007_3d_all/05749.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.40468
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
17.928
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.91193
Kappa 2 Am
2.81767
Kappa 3 Am
1.63458
Num Hdonors
2
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
3.875
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.007
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.22
Es Sum S Ch3
1.353
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-245.896
Jurs Dpsa 3
50.1451
Jurs Fnsa 1
0.9059
Jurs Fnsa 2
-0.99163
Jurs Fnsa 3
-0.15648
Jurs Fpsa 1
0.09409
Jurs Fpsa 2
0.03461
Jurs Fpsa 3
0.00907
Jurs Pnsa 1
274.396
Jurs Pnsa 2
-300.359
Jurs Pnsa 3
-47.3955
Jurs Ppsa 1
28.5001
Jurs Ppsa 3
2.74953
Jurs Wnsa 1
83.1132
Jurs Wnsa 2
-90.9776
Jurs Wnsa 3
-14.3559
Jurs Wpsa 1
8.63255
Jurs Wpsa 3
0.83282
Num Pi Bonds
0
Tcm Name En
Chinese AngeIicaChinese Angelica
Admet Psa 2 D
58.931
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
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
3
Num H Donors
2
Admet Alog P98
1.085
Admet Ext Ppb
-6.21923
Drug Likeness
0.4350.596
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
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
35
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.79056
Shadow Xyfrac
0.65828
Shadow Xzfrac
0.80222
Shadow Yzfrac
0.77142
Strain Energy
15.22
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
152.047
Molecular Sasa
311.791
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.88309
Shadow Ylength
6.86874
Shadow Zlength
3.40009
Admet Bbb Level
3
Isomeric Smiles
CC(=O)C1=C(C=C(C=C1)O)OCC(=O)C1=C(C=C(C=C1OC(=O)C)O)O
Molecular Savol
276.565
Molecule Weight
152.148152.16
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.65316
Admet Solubility
-0.91
Canonical Smiles
CC(=O)C1=C(C=C(C=C1)O)OCC(=O)C1=C(C=C(C=C1OC(=O)C)O)O
Herb Alias Names
5-ACETYLOXY-4-ACETYL-RESORCINOL52751-41-4(2-acetyl-3,5-dihydroxyphenyl) acetate2-Acetyl-3,5-dihydroxyphenyl acetate1-[2-(Acetyloxy)-4,6-dihydroxyphenyl]ethanoneSCHEMBL2596535DTXSID30675503DB-317132
Minimized Energy
1.5
Molecular Weight
152.050
Molecular Volume
116.61
Molecular Weight
152.147152.15 g/mol
Molecule Formula
C8H8O3
Num Macro Chains
0
Molecular Formula
C8H8O3
Molecular Formula
C10H10O5C8H8O3
Molecular Formula
C10H10O5C8H8O3
Num Rotatable Bonds
12
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2375.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.074
Admet Ext Hepatotoxic
-1.3354
Admet Unknown Alog P98
0
Molecular Surface Area
160.51
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
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.367
Admet Ext Ppb Applicability#Md
8.85855
Fda Maximum Daily Dose (Fdamdd)
0.057
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.87792
Admet Ext Ppb Applicability#Mdpvalue
0.998287
Molecular Fractional Polar Surface Area
0.358
Admet Ext Hepatotoxic Applicability#Md
7.08697
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.139142
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.993609
Quantitative Estimate Of Drug Likeness（Qed）
0.596