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Herb: 11Ingredient: 1Target: 6Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12220
- Core Entity Id
- 16750
- Source Entity Count
- 1
- Preferred Name
- Benzylacetone
- Name En
- Pubchem Id
- 17355
- Smiles Canonical
- CC(=O)CCc1ccccc1
- Molecular Formula
- C10H12O
- Molecular Weight
- 148.2050
- Inchikey
- AKGGYBADQZYZPD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
- Isomeric Smiles
- CC(=O)CCC1=CC=CC=C1
- Cas Id
- 2550-26-7
- Ob Score
- 25.7790
- Mol Logp
- 2.2082
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6420
- Polar Surface Area
- 17.0700
- Molecular Volume
- 128.2800
- Alogp
- 2.0510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzylacetone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzylacetone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzylacetone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
benzylacetone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Aquilaria sinensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Phenyl-3-butanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Phenyl-3-butanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Phenyl-3-butanone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butanone, 4-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butanone, 4-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butanone, 4-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2550-26-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2550-26-7
Role
alias
Source
TCMBank
Preferred
No
Name
2550-26-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-07-00-00713 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Penylbutan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Penylbutan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Phenyl-2-butanone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Phenyl-2-butanone
Role
alias
Source
TCMBank
Preferred
No
Name
4-Phenyl-2-butanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Phenylbutan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Phenylbutan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Phenylbutan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-15123
Role
alias
Source
TCMBank
Preferred
No
Name
B16003_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1907123
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl acetone
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl acetone
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl acetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 219-847-4
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 2-phenylethyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl phenethyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl phenethyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl phenethyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl phenylethyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090923-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 44829
Role
alias
Source
TCMBank
Preferred
No
Name
NSC813
Role
alias
Source
TCMBank
Preferred
No
Name
Phenethyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenethyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Phenethyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC01587606
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Phenylethyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4-phenyl-2-butanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
白茅根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI MAO GEN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
小叶枇杷; 小野枇杷; 沉香; 满山红
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO YE PI PA; CHEN XIANG; MAN SHAN HONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Savoury Rhododendron ; Eaglewood; Dahurian Rhododendron
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
沉香Aquilaria sinensisCHEN XIANG1-Phenyl-3-butanone2-Butanone, 4-phenyl-2550-26-74-07-00-00713 (Beilstein Handbook Reference)4-Penylbutan-2-one4-Phenyl-2-butanone4-Phenylbutan-2-oneAI3-15123B16003_ALDRICHBRN 1907123Benzyl acetoneEINECS 219-847-4Methyl 2-phenylethyl ketoneMethyl phenethyl ketoneMethyl phenylethyl ketoneNCGC00090923-01NSC 44829NSC813Phenethyl methyl ketoneZINC01587606beta-Phenylethyl methyl ketone5.理气药(22-22)qi-regulating medicinal白茅根BAI MAO GEN7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal小叶枇杷; 小野枇杷; 沉香; 满山红XIAO YE PI PA; CHEN XIANG; MAN SHAN HONGSavoury Rhododendron ; Eaglewood; Dahurian Rhododendron
Cross References
Trusted external identifiers retained for this final record.
Cas
2550-26-7
Herb
HBIN017843
Npass
NPC74458
Tcmid
227432784
Tcmsp
MOL002538
Sym Map
SMIT04757SMIT14450
Tcm Id
148241482517783217486352
Pub Chem
17355
Tcmbank
TCMBANKIN046651TCMBANKIN033509TCMBANKIN055226
Etcm Ingredient
4-phenyl-2-butanone
Itcmdb Generated
ITX-INGREDIENT-7FED0F144840ITX-INGREDIENT-B4D69807F757ITX-INGREDIENT-D96B30BCD5F7
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.66353
Jx
2.43112
Jy
2.46015
Bic
0.68175
Cic
0.79589
Phi
2.84384
Sic
0.76993
Log D
2.051
Sc 0
11
Sc 1
11
Sc 2
13
Type
Other ingredients
Alog P
2.051
Chi 0
8.10444
Chi 1
5.28769
Chi 2
4.47523
In Ch I
InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
Mol Wt
148.205
Pmi X
19.1006
Cas Id
2550-26-7
Energy
13.33
Sc 3 C
2
Sc 3 P
13
Smiles
O=C(C([H])([H])[H])C([H])([H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
Zagreb
48
37 Flag
37
Chi 3 C
0.61237
Chi 3 P
2.87701
Chi V 0
6.70921
Chi V 1
3.82191
Chi V 2
2.68761
C Count
10
Kappa 1
9.0909
Kappa 2
4.79289
Kappa 3
3.78698
Mol Log P
2.2082
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
45.517
Chi 3 Ch
0
Dipole X
2.60194
Dipole Y
-1.29929
Dipole Z
-0.00054
Iac Mean
1.20883
In Ch Ikey
AKGGYBADQZYZPD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.77925.77923325.77923349
Suppress
0
Tcm Name
沉香
Admet Bbb
0.206
Chi V 3 C
0.26218
Chi V 3 P
1.60856
Es Sum D O
10.617
Es Sum T N
0
E Adj Equ
90.8347
E Adj Mag
122.211
Hba Count
1
Hbd Count
0
Iac Total
27.8031
Jurs Rasa
0.87078
Jurs Rncg
0.44215
Jurs Rncs
18.3815
Jurs Rpcg
0.92959
Jurs Rpcs
6.5111
Jurs Rpsa
0.12921
Jurs Sasa
321.743
Jurs Tasa
280.17
Jurs Tpsa
41.5727
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
47.3683
Shadow Xz
30.7869
Shadow Yz
16.0735
Shadow Nu
3.2309
Tcm Name2
Aquilaria sinensis
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/5.理气药(22-22)/沉香/Aquilaria sinensis/Structure/benzylacetone.mol2
Reference
1, 6, 13
Chi V 3 Ch
0
Dipole Mag
2.9083
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
7.99111
Kappa 2 Am
3.91464
Kappa 3 Am
2.98522
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
10.063
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.238
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.258
Es Sum S Ch3
1.627
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-266.192
Jurs Dpsa 3
24.3526
Jurs Fnsa 1
0.91367
Jurs Fnsa 2
-0.61989
Jurs Fnsa 3
-0.07224
Jurs Fpsa 1
0.08632
Jurs Fpsa 2
0.01204
Jurs Fpsa 3
0.00345
Jurs Pnsa 1
293.968
Jurs Pnsa 2
-199.444
Jurs Pnsa 3
-23.2402
Jurs Ppsa 1
27.7755
Jurs Ppsa 3
1.11237
Jurs Wnsa 1
94.582
Jurs Wnsa 2
-64.1698
Jurs Wnsa 3
-7.47738
Jurs Wpsa 1
8.93658
Jurs Wpsa 3
0.3579
Num Pi Bonds
0
Tcm Name En
CHEN XIANG
Level1 Name
5.理气药(22-22)
Level2 Name
1.凉血止血药(8-9)
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
1.527
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
2.051
Admet Ext Ppb
0.458526
Drug Likeness
0.642
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
12
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
2.1963
Shadow Xyfrac
0.70615
Shadow Xzfrac
0.82424
Shadow Yzfrac
0.77419
Strain Energy
14.55
Es Count Ss Ch2
2
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
148.089
Molecular Sasa
342.08
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9854
Shadow Ylength
6.10615
Shadow Zlength
3.40011
Level1 Name En
qi-regulating medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=O)CCC1=CC=CC=C1
Molecular Savol
299.324
Molecule Weight
148.22
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.39125
Admet Solubility
-2.406
Canonical Smiles
CC(=O)CCC1=CC=CC=C1
Herb Alias Names
4-Phenylbutan-2-one2550-26-74-Phenyl-2-butanone2-Butanone, 4-phenyl-4-Penylbutan-2-one1-Phenyl-3-butanoneMethyl phenethyl ketonePhenethyl methyl ketoneBenzyl acetone
Minimized Energy
-1.22
Molecular Weight
148.090
Molecular Volume
128.28
Molecular Weight
148.202
Num Macro Chains
0
Molecular Formula
C10H12O
Molecular Formula
C10H12O
Molecular Formula
C10H12O
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.69
Admet Ext Hepatotoxic
-9.28045
Admet Unknown Alog P98
0
Molecular Surface Area
173.16
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
0.127
Admet Ext Ppb Applicability#Md
8.7676
Fda Maximum Daily Dose (Fdamdd)
0.044
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.14387
Admet Ext Ppb Applicability#Mdpvalue
0.998894
Molecular Fractional Polar Surface Area
0.098
Admet Ext Hepatotoxic Applicability#Md
9.04704
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.339239
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.433399
Quantitative Estimate Of Drug Likeness（Qed）
0.642