Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 9Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29882
- Core Entity Id
- 36398
- Source Entity Count
- 1
- Preferred Name
- Piceol
- Name En
- Pubchem Id
- 7469
- Smiles Canonical
- CC(=O)C1=CC=C(C=C1)O
- Molecular Formula
- C8H8O2
- Molecular Weight
- 136.1500
- Inchikey
- TXFPEBPIARQUIG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
- Isomeric Smiles
- CC(=O)C1=CC=C(C=C1)O
- Cas Id
- 99-93-4
- Ob Score
- 36.8040
- Mol Logp
- 1.5948
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5950
- Polar Surface Area
- 37.2900
- Molecular Volume
- 106.3200
- Alogp
- 1.3270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Piceol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Piceol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Piceol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-(4-Hydroxyphenyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-Hydroxyphenyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Hydroxyacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Hydroxyacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Acetylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Acetylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
99-93-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
99-93-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-(4-hydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-(4-hydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
P-HYDROXYACETOPHENONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
P-HYDROXYACETOPHENONE
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Acetylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Acetylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxyphenyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxyphenyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-hydroxyacetophenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-hydroxyacetophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白薇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cynanchum atratum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Radix Cynanchi Atrati
Role
TCM_name_en
Source
TCMBank
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
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
P-Hydroxyacetophenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
p-hydroxyacetophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia scoparia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
黄蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4-Hydroxyphenyl)ethan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
278564_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroksyacetofenol [Polish]
Role
alias
Source
TCMBank
Preferred
No
Name
54180_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AB-131/40179700
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-12133
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS026793
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone,4'-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone,4'-hydroxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone,p-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
C10700
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-802-8
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanone,1-(4-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
HYDROXYACETOPHENONE,PARA
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl-p-hydroxyphenyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 3698
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol,p-acetyl-
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213412
Role
alias
Source
TCMBank
Preferred
No
Name
Usaf kf-15
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QR DV1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00330136
Role
alias
Source
TCMBank
Preferred
No
Name
c0694
Role
alias
Source
TCMBank
Preferred
No
Name
p-Hydroxacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
p-Oxyacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
p-hydroxy-acetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
para-hydroxy-acetophenone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(4-Hydroxyphenyl)ethanone4'-Hydroxyacetophenone4-Acetylphenol99-93-4Ethanone, 1-(4-hydroxyphenyl)-P-HYDROXYACETOPHENONEp-Acetylphenolp-Hydroxyphenyl methyl ketone4-hydroxyacetophenone白薇Cynanchum atratumRadix Cynanchi Atrati2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal茵陈Artemisia scopariaVirgate wormwood herb4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal黄蒿HUANG HAOVirgate Wormwood(4-Hydroxyphenyl)ethan-1-one278564_ALDRICH4-Hydroksyacetofenol [Polish]54180_FLUKAAB-131/40179700AI3-12133AIDS026793Acetophenone,4'-hydroxy-Acetophenone,4'-hydroxy- (8CI)Acetophenone,p-hydroxy-C10700EINECS 202-802-8Ethanone,1-(4-hydroxyphenyl)-HYDROXYACETOPHENONE,PARAInChI=1/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1HMethyl-p-hydroxyphenyl ketoneNSC 3698Phenol,p-acetyl-ST5213412Usaf kf-15WLN: QR DV1ZINC00330136c0694p-Hydroxacetophenonep-Oxyacetophenonep-hydroxy-acetophenonepara-hydroxy-acetophenone
Cross References
Trusted external identifiers retained for this final record.
Cas
99-93-4
Herb
HBIN039827HBIN010501HBIN010502HBIN038836HBIN039669
Npass
NPC6984
Tcmid
23732285453504835972362589748
Tcmsp
MOL002818
Sym Map
SMIT01871SMIT04998SMIT21409SMIT21514SMIT25941
Tcm Id
1784202823644
Pub Chem
7469
Tcmbank
TCMBANKIN007685TCMBANKIN009650TCMBANKIN052006TCMBANKIN058934
Etcm Ingredient
4'-hydroxyacetophenone
Itcmdb Generated
ITX-INGREDIENT-479D20729748ITX-INGREDIENT-7057C831CB6DITX-INGREDIENT-8F28103CE9EEITX-INGREDIENT-AFFA7C45A5D4ITX-INGREDIENT-2D42CE721E67ITX-INGREDIENT-99CA7688E8AAITX-INGREDIENT-6322A7D32174
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.32192
Jx
2.94304
Jy
3.02308
Bic
0.60985
Cic
1
Phi
1.82646
Sic
0.69896
Log D
1.259
Sc 0
10
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
1.327
Chi 0
7.56047
Chi 1
4.69837
Chi 2
4.26396
In Ch I
InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
Mol Wt
136.15
Pmi X
18.143
Cas Id
99-93-4
Energy
14.15
Sc 3 C
3
Sc 3 P
14
Smiles
c1([H])c(C(C([H])([H])[H])=O)c([H])c([H])c(O[H])c1[H]
Zagreb
46
37 Flag
37
Chi 3 C
0.78867
Chi 3 P
3.00332
Chi V 0
5.66486
Chi V 1
2.99909
Chi V 2
2.10306
C Count
8
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
2.28571
Mol Log P
1.5948
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
38.154
Chi 3 Ch
0
Dipole X
0.77582
Dipole Y
-2.67814
Dipole Z
4e-05
Iac Mean
1.39214
In Ch Ikey
TXFPEBPIARQUIG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
36.80436.80442186
Suppress
0
Tcm Name
白薇
Admet Bbb
-0.347
Chi V 3 C
0.25993
Chi V 3 P
1.27383
Es Sum D O
10.675
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
1
Hbd Count
1
Iac Total
25.0587
Jurs Rasa
0.66704
Jurs Rncg
0.44192
Jurs Rncs
23.0126
Jurs Rpcg
0.64241
Jurs Rpcs
4.80995
Jurs Rpsa
0.33295
Jurs Sasa
286.407
Jurs Tasa
191.047
Jurs Tpsa
95.3601
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
41.2875
Shadow Xz
26.0896
Shadow Yz
15.4261
Shadow Nu
2.82738
Tcm Name2
Cynanchum atratum
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/白薇/Cynanchum atratum/structure/4-hydroxyacetophenone.mol2
Reference
2, 6, 5501
Chi V 3 Ch
0
Dipole Mag
2.78824
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
8.827
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.96299
Kappa 2 Am
2.62309
Kappa 3 Am
1.66238
Num Hdonors
1
Num Chains
3
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
6.183
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.808
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.013
Es Sum S Ch3
1.492
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-245.831
Jurs Dpsa 3
37.7448
Jurs Fnsa 1
0.92916
Jurs Fnsa 2
-0.75886
Jurs Fnsa 3
-0.1254
Jurs Fpsa 1
0.07083
Jurs Fpsa 2
0.01756
Jurs Fpsa 3
0.00639
Jurs Pnsa 1
266.119
Jurs Pnsa 2
-217.341
Jurs Pnsa 3
-35.9127
Jurs Ppsa 1
20.2882
Jurs Ppsa 3
1.83205
Jurs Wnsa 1
76.2185
Jurs Wnsa 2
-62.2479
Jurs Wnsa 3
-10.2857
Jurs Wpsa 1
5.81068
Jurs Wpsa 3
0.52471
Num Pi Bonds
0
Tcm Name En
Radix Cynanchi Atrati
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
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
1.327
Admet Ext Ppb
-3.43152
Drug Likeness
0.595
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.71669
Shadow Xyfrac
0.72925
Shadow Xzfrac
0.79818
Shadow Yzfrac
0.77037
Strain Energy
15.14
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
136.052
Molecular Sasa
302.156
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.61334
Shadow Ylength
5.88934
Shadow Zlength
3.40008
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(=O)C1=CC=C(C=C1)O
Molecular Savol
267.433
Molecule Weight
136.16
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.03151
Admet Solubility
-1.395
Canonical Smiles
CC(=O)C1=CC=C(C=C1)O
Herb Alias Names
4'-Hydroxyacetophenone99-93-41-(4-Hydroxyphenyl)ethanone4-HydroxyacetophenoneP-HYDROXYACETOPHENONE4-AcetylphenolEthanone, 1-(4-hydroxyphenyl)-p-Hydroxyphenyl methyl ketonep-Acetylphenol
Minimized Energy
-0.99
Molecular Weight
136.050
Molecular Volume
106.32
Molecular Weight
136.148
Num Macro Chains
0
Molecular Formula
C8H8O2
Molecular Formula
C8H8O2
Molecular Formula
C8H8O2
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.493
Admet Ext Hepatotoxic
-1.77484
Admet Unknown Alog P98
0
Molecular Surface Area
149.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.261
Admet Ext Ppb Applicability#Md
8.80101
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.6604
Admet Ext Ppb Applicability#Mdpvalue
0.998698
Molecular Fractional Polar Surface Area
0.249
Admet Ext Hepatotoxic Applicability#Md
7.00723
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.186378
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99542
Quantitative Estimate Of Drug Likeness（Qed）
0.595