Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 11Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21892
- Core Entity Id
- 27518
- Source Entity Count
- 1
- Preferred Name
- Hypnon
- Name En
- Pubchem Id
- 7410
- Smiles Canonical
- CC(=O)C1=CC=CC=C1
- Molecular Formula
- C8H8O
- Molecular Weight
- 120.1510
- Inchikey
- KWOLFJPFCHCOCG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
- Isomeric Smiles
- CC(=O)C1=CC=CC=C1
- Cas Id
- 98-86-2
- Ob Score
- 48.1926
- Mol Logp
- 1.8892
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5170
- Polar Surface Area
- 17.0700
- Molecular Volume
- 100.8400
- Alogp
- 1.5690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hypnon
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hypnon
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hypnon
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hypnon
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(Phenyl-d5) Methyl Ketone
Role
alias
Source
TCMBank
Preferred
No
Name
00790_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2,3,4,5,6-pentadeuteriophenyl)ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(Phenyl-D5)-Ethanon
Role
alias
Source
TCMBank
Preferred
No
Name
1-(Phenyl-d5)-1-ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(Phenyl-d5)ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-Feniletanone-d5
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phenyl-1-ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phenylethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phenylethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Phenylethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Phenylethanone-d5
Role
alias
Source
TCMBank
Preferred
No
Name
1-[(2,3,4,5,6-(2)H?)PHENYL]ETHANONE
Role
alias
Source
TCMBank
Preferred
No
Name
1-phenylethan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
28077-64-7
Role
alias
Source
TCMBank
Preferred
No
Name
42163_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
442438_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
98-86-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
98-86-2
Role
alias
Source
HERB_v2
Preferred
No
Name
98-86-2
Role
alias
Source
TCMBank
Preferred
No
Name
A10701_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
AC0
Role
alias
Source
TCMBank
Preferred
No
Name
ACETOPHENONE
Role
alias
Source
HERB_v2
Preferred
No
Name
ACETOPHENONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACM28077647
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00575
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-017929
Role
alias
Source
TCMBank
Preferred
No
Name
Acetofenon [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetophenon
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenon
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetophenon-d5
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone-(phenyl-d5)
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone-(phenyl-d5), 99 atom % D
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone-2 inverted exclamation marka,3 inverted exclamation marka,4 inverted exclamation marka,5 inverted exclamation marka,6 inverted exclamation marka-d5
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone-2',3',4',5',6'-d5
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone-d5
Role
alias
Source
TCMBank
Preferred
No
Name
Acetylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
Acetylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetylbenzene-d5
Role
alias
Source
TCMBank
Preferred
No
Name
Acetylbenzol
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, acetyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoyl methide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoyl methide
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoyl methide
Role
alias
Source
HERB_v2
Preferred
No
Name
C07113
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1341
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27632
Role
alias
Source
TCMBank
Preferred
No
Name
DE155
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70466417
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-708-7
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanone, 1-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2009
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA Number 2009
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0661057
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 969
Role
alias
Source
TCMBank
Preferred
No
Name
Hypnon-d5
Role
alias
Source
TCMBank
Preferred
No
Name
Hypnone
Role
alias
Source
HERB_v2
Preferred
No
Name
Hypnone
Role
alias
Source
TCMBank
Preferred
No
Name
Hypnone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hypnone-d5
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
J-016964
Role
alias
Source
TCMBank
Preferred
No
Name
Ketone, methyl phenyl
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00064446
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl (Phenyl-d5) Ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl phenyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl phenyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl phenyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-003-929-975
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 7635
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 7635-d5
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 98542-d5
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
RCRA waste no. U004
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste number U004
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1332185
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213401
Role
alias
Source
TCMBank
Preferred
No
Name
Usaf ek-496
Role
alias
Source
TCMBank
Preferred
No
Name
W200905_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1VR
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00896628
Role
alias
Source
TCMBank
Preferred
No
Name
c0117
Role
alias
Source
TCMBank
Preferred
No
Name
pentadeuterophenyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
phenyl-ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
脂杨; 三七; 异株荨麻; 异株荨麻; 脂杨; 三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI YANG; SAN QI; YI ZHU QIAN MA; YI ZHU QIAN MA; ZHI YANG; SAN QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Balsam Poplar; Sanchi; Dioecious Nettle; Dioecious Nettle; Balsam Poplar; Sanchi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Phenyl-d5) Methyl Ketone00790_FLUKA1-(2,3,4,5,6-pentadeuteriophenyl)ethanone1-(Phenyl-D5)-Ethanon1-(Phenyl-d5)-1-ethanone1-(Phenyl-d5)ethanone1-Feniletanone-d51-Phenyl-1-ethanone1-Phenylethanone1-Phenylethanone-d51-[(2,3,4,5,6-(2)H?)PHENYL]ETHANONE1-phenylethan-1-one28077-64-742163_FLUKA442438_SUPELCO98-86-2A10701_ALDRICHAC0ACETOPHENONEACM28077647AI3-00575AIDS-017929Acetofenon [Czech]AcetophenonAcetophenon-d5Acetophenone-(phenyl-d5)Acetophenone-(phenyl-d5), 99 atom % DAcetophenone-2 inverted exclamation marka,3 inverted exclamation marka,4 inverted exclamation marka,5 inverted exclamation marka,6 inverted exclamation marka-d5Acetophenone-2',3',4',5',6'-d5Acetophenone-d5AcetylbenzeneAcetylbenzene-d5AcetylbenzolBenzene, acetyl-Benzoyl methideC07113CCRIS 1341CHEBI:27632DE155DTXSID70466417EINECS 202-708-7Ethanone, 1-phenyl-FEMA No. 2009FEMA Number 2009FT-0661057HSDB 969Hypnon-d5HypnoneHypnone-d5InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1HJ-016964Ketone, methyl phenylMFCD00064446Methyl (Phenyl-d5) KetoneMethyl phenyl ketoneMolPort-003-929-975NSC 7635NSC 7635-d5NSC 98542-d5Phenyl methyl ketoneRCRA waste no. U004RCRA waste number U004SCHEMBL1332185ST5213401Usaf ek-496W200905_ALDRICHWLN: 1VRZINC00896628c0117pentadeuterophenyl methyl ketonephenyl-ethanone脂杨; 三七; 异株荨麻; 异株荨麻; 脂杨; 三七ZHI YANG; SAN QI; YI ZHU QIAN MA; YI ZHU QIAN MA; ZHI YANG; SAN QIBalsam Poplar; Sanchi; Dioecious Nettle; Dioecious Nettle; Balsam Poplar; Sanchi
Cross References
Trusted external identifiers retained for this final record.
Cas
98-86-2
Hit
C0851
Herb
HBIN002985HBIN014423HBIN029840HBIN039511
Npass
NPC2785
Tcmid
115
Tcmsp
MOL001578
Sym Map
SMIT01248SMIT03970
Tcm Id
15076150771807180872309111
Pub Chem
7410
Tcmbank
TCMBANKIN058936TCMBANKIN054123
Drug Bank
DB04619
Etcm Ingredient
Acetophenone
Itcmdb Generated
ITX-INGREDIENT-A16A0EFEAD70ITX-INGREDIENT-A32056632447
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.41938
Jx
2.94519
Jy
2.99327
Bic
0.6538
Cic
0.75054
Phi
1.63371
Sic
0.76323
Log D
1.569
Sc 0
9
Sc 1
9
Sc 2
11
Type
Other ingredients
Alog P
1.569
Chi 0
6.69023
Chi 1
4.30453
Chi 2
3.6421
In Ch I
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
Mol Wt
120.151
Pmi X
18.1327
Cas Id
98-86-2
Energy
13.78
Sc 3 C
2
Sc 3 P
12
Smiles
CC(=O)C1=CC=CC=C1
Zagreb
40
Chi 3 C
0.5
Chi 3 P
2.59263
Chi V 0
5.29499
Chi V 1
2.8648
Chi V 2
1.92221
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
2
Mol Log P
1.8892
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
36.46
Chi 3 Ch
0
Dipole X
-1.47663
Dipole Y
0.66677
Dipole Z
0.00044
Iac Mean
1.26393
In Ch Ikey
KWOLFJPFCHCOCG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
48.1925648.1925603648.193
Suppress
0
Tcm Name
脂杨; 三七; 异株荨麻; 异株荨麻; 脂杨; 三七
Admet Bbb
0.057
Chi V 3 C
0.18539
Chi V 3 P
1.18031
Es Sum D O
10.645
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
1
Hbd Count
0
Iac Total
21.4869
Jurs Rasa
0.84067
Jurs Rncg
0.50464
Jurs Rncs
21.7363
Jurs Rpcg
0.90261
Jurs Rpcs
6.97619
Jurs Rpsa
0.15932
Jurs Sasa
270.349
Jurs Tasa
227.276
Jurs Tpsa
43.0727
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
38.0142
Shadow Xz
22.9384
Shadow Yz
15.5466
Shadow Nu
2.4672
Tcm Name2
ZHI YANG; SAN QI; YI ZHU QIAN MA; YI ZHU QIAN MA; ZHI YANG; SAN QI
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/49.mol2
Reference
2, 658
Chi V 3 Ch
0
Dipole Mag
1.62018
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.01674
Kappa 2 Am
2.44375
Kappa 3 Am
1.38925
Num Hdonors
0
Num Chains
2
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
9.226
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.775
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.12
Es Sum S Ch3
1.564
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-243.781
Jurs Dpsa 3
23.0397
Jurs Fnsa 1
0.95086
Jurs Fnsa 2
-0.55487
Jurs Fnsa 3
-0.08032
Jurs Fpsa 1
0.04913
Jurs Fpsa 2
0.00867
Jurs Fpsa 3
0.0049
Jurs Pnsa 1
257.065
Jurs Pnsa 2
-150.008
Jurs Pnsa 3
-21.713
Jurs Ppsa 1
13.2839
Jurs Ppsa 3
1.32677
Jurs Wnsa 1
69.4972
Jurs Wnsa 2
-40.5544
Jurs Wnsa 3
-5.87008
Jurs Wpsa 1
3.59129
Jurs Wpsa 3
0.35869
Num Pi Bonds
0
Tcm Name En
Balsam Poplar; Sanchi; Dioecious Nettle; Dioecious Nettle; Balsam Poplar; Sanchi
Admet Psa 2 D
17.3
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
0
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
1
Num H Donors
0
Admet Alog P98
1.569
Admet Ext Ppb
-0.498632
Drug Likeness
0.517
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
1
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.58425
Shadow Xyfrac
0.76349
Shadow Xzfrac
0.80423
Shadow Yzfrac
0.77037
Strain Energy
14.69
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
120.058
Molecular Sasa
292.521
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.38868
Shadow Ylength
5.93536
Shadow Zlength
3.40007
Admet Bbb Level
1
Isomeric Smiles
CC(=O)C1=CC=CC=C1
Molecular Savol
258.301
Molecule Weight
120.16
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.96278
Admet Solubility
-2.038
Canonical Smiles
CC(=O)C1=CC=CC=C1
Herb Alias Names
ACETOPHENONE98-86-21-PhenylethanoneMethyl phenyl ketonePhenyl methyl ketoneAcetylbenzeneEthanone, 1-phenyl-HypnoneBenzoyl methideAcetophenon
Minimized Energy
-0.91
Molecular Weight
120.060
Molecular Volume
100.84
Molecular Weight
120.15 g/mol
Molecule Formula
C8H8O
Num Macro Chains
0
Molecular Formula
C8H8O
Molecular Formula
C8H8O
Molecular Formula
C8H8O
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.854
Admet Ext Hepatotoxic
-3.50488
Admet Unknown Alog P98
0
Molecular Surface Area
137.88
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.148
Admet Ext Ppb Applicability#Md
8.35372
Fda Maximum Daily Dose (Fdamdd)
0.016
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.5671
Admet Ext Ppb Applicability#Mdpvalue
0.999882
Molecular Fractional Polar Surface Area
0.123
Admet Ext Hepatotoxic Applicability#Md
7.48564
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.047805
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.972504
Quantitative Estimate Of Drug Likeness（Qed）
0.517