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Herb: 11Ingredient: 1Target: 5Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26506
- Core Entity Id
- 32651
- Source Entity Count
- 1
- Preferred Name
- Mipk
- Name En
- Pubchem Id
- 11251
- Smiles Canonical
- CC(C)C(=O)C
- Molecular Formula
- C5H10O
- Molecular Weight
- 86.1340
- Inchikey
- SYBYTAAJFKOIEJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
- Isomeric Smiles
- CC(C)C(=O)C
- Cas Id
- 52325-52-7
- Ob Score
- 74.5109
- Mol Logp
- 1.2314
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4690
- Polar Surface Area
- 17.0700
- Molecular Volume
- 89.1700
- Alogp
- 1.0250
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mipk
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mipk
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mipk
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Acetylpropane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Acetylpropane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butanone, 3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butanone, 3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-METHYL-2-BUTANONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-METHYL-2-BUTANONE
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylbutan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylbutan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylbutanone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylbutanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
563-80-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
563-80-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopropyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopropyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl butanone-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl butanone-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl isopropyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl isopropyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl Butanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Methyl butanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
油橄榄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YOU GAN LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Olive
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-BUTANONE,3-METHYL METHYL ISOPROPYL KETONE
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-3-butanone
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methyl-2-butanone
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methylbutan-2-one [UN2397] [Flammable liquid]
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylbutan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
46212_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
52325-52-7
Role
alias
Source
TCMBank
Preferred
No
Name
537721_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
59600_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-24194
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 555A
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 209-264-3
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 044104
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H10O/c1-4(2)5(3)6/h4H,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
Ketone, isopropyl methyl
Role
alias
Source
TCMBank
Preferred
No
Name
MIPK
Role
alias
Source
TCMBank
Preferred
No
Name
Methylbutanone
Role
alias
Source
TCMBank
Preferred
No
Name
Methylbutanone (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 9379
Role
alias
Source
TCMBank
Preferred
No
Name
UN2397
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1Y1&V1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01699949
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Acetylpropane2-Butanone, 3-methyl-3-METHYL-2-BUTANONE3-Methylbutan-2-one3-Methylbutanone563-80-4Isopropyl methyl ketoneMethyl butanone-2Methyl isopropyl ketone3-Methyl Butanone油橄榄YOU GAN LANCommon Olive2-BUTANONE,3-METHYL METHYL ISOPROPYL KETONE2-Methyl-3-butanone3-Methylbutan-2-one [UN2397] [Flammable liquid]46212_RIEDEL52325-52-7537721_SIAL59600_FLUKAAI3-24194Caswell No. 555AEINECS 209-264-3EPA Pesticide Chemical Code 044104InChI=1/C5H10O/c1-4(2)5(3)6/h4H,1-3HKetone, isopropyl methylMethylbutanoneMethylbutanone (VAN)NSC 9379UN2397WLN: 1Y1&V1ZINC01699949
Cross References
Trusted external identifiers retained for this final record.
Cas
52325-52-7
Herb
HBIN035574HBIN008914
Npass
NPC83723
Tcmid
14156
Tcmsp
MOL005727
Sym Map
SMIT07447SMIT16539
Pub Chem
11251
Tcmbank
TCMBANKIN053745TCMBANKIN059127
Etcm Ingredient
3-Methyl butanone
Itcmdb Generated
ITX-INGREDIENT-0F78E5E4B8A7ITX-INGREDIENT-9B016AA670AB
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.25162
Jx
3.17547
Jy
3.28436
Bic
0.87104
Cic
0.33333
Phi
1.8489
Sic
0.87104
Log D
1.025
Sc 0
6
Sc 1
5
Sc 2
6
Type
Other ingredients
Alog P
1.025
Chi 0
5.1547
Chi 1
2.64273
Chi 2
2.48803
In Ch I
InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
Mol Wt
86.13399999999999
Pmi X
15.0965
Cas Id
52325-52-7
Energy
1.86
Sc 3 C
2
Sc 3 P
4
Smiles
C([H])([H])([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H]
Zagreb
22
Chi 3 C
0.66666
Chi 3 P
1.33333
Chi V 0
4.48559
Chi V 1
2.14749
Chi V 2
1.76535
Kappa 1
6
Kappa 2
2.22222
Kappa 3
3
Mol Log P
1.2314
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
25.396
Chi 3 Ch
0
Dipole X
-0.41223
Dipole Y
-0.65538
Dipole Z
-0.17147
Iac Mean
1.19819
In Ch Ikey
SYBYTAAJFKOIEJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
74.5109327474.511
Suppress
0
Tcm Name
油橄榄
Admet Bbb
-0.111
Chi V 3 C
0.40652
Chi V 3 P
0.81305
Es Sum D O
10.143
Es Sum T N
0
E Adj Equ
24.9711
E Adj Mag
43.0196
Hba Count
1
Hbd Count
0
Iac Total
19.1711
Jurs Rasa
0.81659
Jurs Rncg
0.71912
Jurs Rncs
30.9748
Jurs Rpcg
0.91879
Jurs Rpcs
6.21357
Jurs Rpsa
0.1834
Jurs Sasa
234.845
Jurs Tasa
191.772
Jurs Tpsa
43.0727
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
29.1544
Shadow Xz
19.9492
Shadow Yz
17.7055
Shadow Nu
1.81386
Tcm Name2
YOU GAN LAN
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/2003_3d_all/5509.mol2
Reference
1455, 145
Chi V 3 Ch
0
Dipole Mag
0.793
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
5.67
Kappa 2 Am
1.95651
Kappa 3 Am
2.67
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.259
Es Sum S Ch3
5.384
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-198.616
Jurs Dpsa 3
20.5832
Jurs Fnsa 1
0.92286
Jurs Fnsa 2
-0.38462
Jurs Fnsa 3
-0.08329
Jurs Fpsa 1
0.07713
Jurs Fpsa 2
0.01107
Jurs Fpsa 3
0.00436
Jurs Pnsa 1
216.73
Jurs Pnsa 2
-90.3244
Jurs Pnsa 3
-19.5591
Jurs Ppsa 1
18.1145
Jurs Ppsa 3
1.02409
Jurs Wnsa 1
50.8979
Jurs Wnsa 2
-21.2122
Jurs Wnsa 3
-4.59335
Jurs Wpsa 1
4.25408
Jurs Wpsa 3
0.2405
Num Pi Bonds
0
Tcm Name En
Common Olive
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
0.212
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
1.025
Admet Ext Ppb
-3.35813
Drug Likeness
0.469
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
3
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
10
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.37622
Shadow Xyfrac
0.64646
Shadow Xzfrac
0.73055
Shadow Yzfrac
0.71212
Strain Energy
1.67
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
86.0732
Molecular Sasa
253.265
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.03783
Shadow Ylength
6.40797
Shadow Zlength
3.88002
Admet Bbb Level
2
Isomeric Smiles
CC(C)C(=O)C
Molecular Savol
218.607
Molecule Weight
86.15
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.88484
Admet Solubility
-1.188
Canonical Smiles
CC(C)C(=O)C
Herb Alias Names
3-METHYL-2-BUTANONE563-80-43-Methylbutan-2-oneMethyl isopropyl ketoneIsopropyl methyl ketone2-Acetylpropane2-Butanone, 3-methyl-Methyl butanone-23-Methylbutanone
Minimized Energy
0.19
Molecular Weight
86.070
Molecular Volume
89.17
Molecular Weight
86.1323
Num Macro Chains
0
Molecular Formula
C5H10O
Molecular Formula
C5H10O
Molecular Formula
C5H10O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
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
-0.792
Admet Ext Hepatotoxic
-3.76253
Admet Unknown Alog P98
0
Molecular Surface Area
122.77
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.171
Admet Ext Ppb Applicability#Md
8.9093
Fda Maximum Daily Dose (Fdamdd)
0.058
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.24811
Admet Ext Ppb Applicability#Mdpvalue
0.997832
Molecular Fractional Polar Surface Area
0.139
Admet Ext Hepatotoxic Applicability#Md
7.4812
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.303987
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.972898
Quantitative Estimate Of Drug Likeness（Qed）
0.469