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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 8Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30252
- Core Entity Id
- 36810
- Source Entity Count
- 1
- Preferred Name
- Wln: qr bv1
- Name En
- Pubchem Id
- 8375
- Smiles Canonical
- CC(=O)C1=CC=CC=C1O
- Molecular Formula
- C8H8O2
- Molecular Weight
- 136.1500
- Inchikey
- JECYUBVRTQDVAT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3
- Isomeric Smiles
- CC(=O)C1=CC=CC=C1O
- Cas Id
- 118-93-4
- Ob Score
- 24.1450
- 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
- 110.1000
- Alogp
- 1.3270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wln: Qr Bv1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wln: qr bv1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wln: qr bv1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(2-Hydroxyphenyl)Ethan-1-One
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2-Hydroxyphenyl)Ethan-1-One
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2-Hydroxyphenyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2-Hydroxyphenyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
104809-67-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
104809-67-8
Role
alias
Source
HERB_v2
Preferred
No
Name
118-93-4
Role
alias
Source
HERB_v2
Preferred
No
Name
118-93-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2'-Hydroxyacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
2'-Hydroxyacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Acetylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Acetylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxyphenyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxyphenyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-HYDROXYACETOPHENONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-HYDROXYACETOPHENONE
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Acetylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Acetylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Hydroxyphenyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Hydroxyphenyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2-Hydroxyphenyl)-ethanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
WLN: QR BV1;1-(2-hydroxyphenyl)ethanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2′-Hydroxyacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-00320 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
54150_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
ACETOPHENONE,2-HYDROXY
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-12134
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-017966
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone, 2'-hydroxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone, o-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0386123
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-288-0
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanone, 1-(2-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3548
Role
alias
Source
TCMBank
Preferred
No
Name
H18607_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 2-hydroxyphenyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
NSC16933
Role
alias
Source
TCMBank
Preferred
No
Name
NSC44452
Role
alias
Source
TCMBank
Preferred
No
Name
NSC9263
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213425
Role
alias
Source
TCMBank
Preferred
No
Name
Usaf ke-20
Role
alias
Source
TCMBank
Preferred
No
Name
W354805_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01699884
Role
alias
Source
TCMBank
Preferred
No
Name
o-Hydroxyacetophenone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(2-Hydroxyphenyl)Ethan-1-One1-(2-Hydroxyphenyl)ethanone104809-67-8118-93-42'-Hydroxyacetophenone2-Acetylphenol2-Hydroxyphenyl methyl ketoneO-HYDROXYACETOPHENONEo-Acetylphenolo-Hydroxyphenyl methyl ketone1-(2-Hydroxyphenyl)-ethanone川芎CHUAN XIONG8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinalWLN: QR BV1;1-(2-hydroxyphenyl)ethanone2′-Hydroxyacetophenone4-08-00-00320 (Beilstein Handbook Reference)54150_FLUKAACETOPHENONE,2-HYDROXYAI3-12134AIDS-017966Acetophenone, 2'-hydroxy- (8CI)Acetophenone, o-hydroxy-BRN 0386123EINECS 204-288-0Ethanone, 1-(2-hydroxyphenyl)-FEMA No. 3548H18607_ALDRICHInChI=1/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1HMethyl 2-hydroxyphenyl ketoneNSC16933NSC44452NSC9263ST5213425Usaf ke-20W354805_ALDRICHZINC01699884
Cross References
Trusted external identifiers retained for this final record.
Cas
118-93-4
Herb
HBIN048346HBIN000887
Npass
NPC224584
Tcmid
35452
Tcmsp
MOL005610
Sym Map
SMIT07339
Pub Chem
8375
Tcmbank
TCMBANKIN002750TCMBANKIN058937
Etcm Ingredient
1-(2-Hydroxyphenyl)-ethanone
Itcmdb Generated
ITX-INGREDIENT-16202D5CD1B3ITX-INGREDIENT-2C202B1405B4
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72192
Jx
3.08331
Jy
3.17564
Bic
0.71491
Cic
0.59999
Phi
1.82646
Sic
0.81938
Log D
1.327
Sc 0
10
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
1.327
Chi 0
7.56047
Chi 1
4.71521
Chi 2
4.16961
In Ch I
InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3
Mol Wt
136.15
Pmi X
32.1362
Cas Id
118-93-4
Energy
14.31
Sc 3 C
3
Sc 3 P
15
Smiles
C(=O)(c1c([H])c([H])c([H])c([H])c1O[H])C([H])([H])[H]
Zagreb
46
37 Flag
37
Chi 3 C
0.70511
Chi 3 P
3.03412
Chi V 0
5.66486
Chi V 1
3.00508
Chi V 2
2.07333
C Count
8
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
1.99111
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
0.79732
Dipole Y
-1.9707
Dipole Z
0.00027
Iac Mean
1.39214
In Ch Ikey
JECYUBVRTQDVAT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
24.14524.14515513
Suppress
0
Tcm Name
川芎
Admet Bbb
-0.347
Chi V 3 C
0.23878
Chi V 3 P
1.28334
Es Sum D O
10.706
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
0.73074
Jurs Rncg
0.42054
Jurs Rncs
16.9424
Jurs Rpcg
0.5561
Jurs Rpcs
3.89513
Jurs Rpsa
0.26925
Jurs Sasa
280.942
Jurs Tasa
205.297
Jurs Tpsa
75.6452
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
41.1245
Shadow Xz
22.8767
Shadow Yz
18.6622
Shadow Nu
2.46061
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/1-(2-Hydroxyphenyl)-ethanone.mol2
Chi V 3 Ch
0
Dipole Mag
2.12587
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
9.06
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
1.43099
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
6.492
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.428
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.113
Es Sum S Ch3
1.425
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-242.781
Jurs Dpsa 3
33.3108
Jurs Fnsa 1
0.93208
Jurs Fnsa 2
-0.79826
Jurs Fnsa 3
-0.11167
Jurs Fpsa 1
0.06791
Jurs Fpsa 2
0.01977
Jurs Fpsa 3
0.0069
Jurs Pnsa 1
261.862
Jurs Pnsa 2
-224.265
Jurs Pnsa 3
-31.3709
Jurs Ppsa 1
19.0806
Jurs Ppsa 3
1.93991
Jurs Wnsa 1
73.5681
Jurs Wnsa 2
-63.0054
Jurs Wnsa 3
-8.81341
Jurs Wpsa 1
5.36054
Jurs Wpsa 3
0.545
Num Pi Bonds
0
Tcm Name En
CHUAN XIONG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
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
-1.71225
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
1.65585
Shadow Xyfrac
0.69378
Shadow Xzfrac
0.80423
Shadow Yzfrac
0.77469
Strain Energy
15.27
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
8.36618
Shadow Ylength
7.08515
Shadow Zlength
3.40003
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(=O)C1=CC=CC=C1O
Molecular Savol
267.433
Molecule Weight
136.16
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.44952
Admet Solubility
-1.388
Canonical Smiles
CC(=O)C1=CC=CC=C1O
Herb Alias Names
2'-Hydroxyacetophenone118-93-41-(2-Hydroxyphenyl)ethanone2-AcetylphenolO-HYDROXYACETOPHENONEo-Acetylphenolo-Hydroxyphenyl methyl ketone104809-67-81-(2-Hydroxyphenyl)Ethan-1-One2-Hydroxyphenyl methyl ketone
Minimized Energy
-0.96
Molecular Weight
136.050
Molecular Volume
110.1
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
-1.458
Admet Ext Hepatotoxic
-1.45577
Admet Unknown Alog P98
0
Molecular Surface Area
149.18
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
1
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
8.86797
Fda Maximum Daily Dose (Fdamdd)
0.018
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.3157
Admet Ext Ppb Applicability#Mdpvalue
0.99821
Molecular Fractional Polar Surface Area
0.249
Admet Ext Hepatotoxic Applicability#Md
8.4475
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.072284
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.728225
Quantitative Estimate Of Drug Likeness（Qed）
0.595