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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13215
- Core Entity Id
- 17857
- Source Entity Count
- 1
- Preferred Name
- Butenone
- Name En
- Pubchem Id
- 6570
- Smiles Canonical
- CC(=O)C=C
- Molecular Formula
- C4H6O
- Molecular Weight
- 70.0910
- Inchikey
- FUSUHKVFWTUUBE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
- Isomeric Smiles
- CC(=O)C=C
- Cas Id
- 78-94-4
- Ob Score
- 67.3969
- Mol Logp
- 0.7614
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4160
- Polar Surface Area
- 17.0700
- Molecular Volume
- 62.0800
- Alogp
- 0.5930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Butenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Butenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Butenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Buten-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-Propen-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
182745_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenone
Role
alias
Source
HERB_v2
Preferred
No
Name
269549_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3-Buten-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-Buten-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Buten-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Butene-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-Butenone-2
Role
alias
Source
TCMBank
Preferred
No
Name
69692_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
78-94-4
Role
alias
Source
HERB_v2
Preferred
No
Name
78-94-4
Role
alias
Source
TCMBank
Preferred
No
Name
78-94-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-16048
Role
alias
Source
TCMBank
Preferred
No
Name
Acetone, methylene-
Role
alias
Source
TCMBank
Preferred
No
Name
Acetyl ethylene
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetyl ethylene
Role
alias
Source
TCMBank
Preferred
No
Name
Acetyl ethylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 3423
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-160-6
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 716
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C4H6O/c1-3-4(2)5/h3H,1H2,2H
Role
alias
Source
TCMBank
Preferred
No
Name
Ketone, methyl vinyl
Role
alias
Source
TCMBank
Preferred
No
Name
M87509_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
METHYL VINYL KETONE
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL VINYL KETONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl ethenyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl vinyl ketone, stabilized [UN1251] [Poison]
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl-vinyl-cetone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl-vinyl-cetone [French]
Role
alias
Source
TCMBank
Preferred
No
Name
Methylene acetone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylene acetone
Role
alias
Source
TCMBank
Preferred
No
Name
Methylene acetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylvinyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methylvinylketon
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylvinylketon
Role
alias
Source
TCMBank
Preferred
No
Name
Methylvinylketon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylvinylketon [German]
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091118-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC4853
Role
alias
Source
TCMBank
Preferred
No
Name
Poly(vinyl methyl ketone)
Role
alias
Source
TCMBank
Preferred
No
Name
UN1251
Role
alias
Source
TCMBank
Preferred
No
Name
Vinyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Vinyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Vinyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
WLN: 1V1U1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01680420
Role
alias
Source
TCMBank
Preferred
No
Name
but-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
but-3-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
but-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
delta(sup 3)-2-Butenone
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Oxo-alpha-butylene
Role
alias
Source
TCMBank
Preferred
No
Name
3-buten-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Buten-3-one1-Propen-3-one182745_ALDRICH2-Butenone269549_ALDRICH3-Buten-2-one3-Butene-2-one3-Butenone-269692_FLUKA78-94-4AI3-16048Acetone, methylene-Acetyl ethyleneCCRIS 3423EINECS 201-160-6HSDB 716InChI=1/C4H6O/c1-3-4(2)5/h3H,1H2,2HKetone, methyl vinylM87509_ALDRICHMETHYL VINYL KETONEMethyl ethenyl ketoneMethyl vinyl ketone, stabilized [UN1251] [Poison]Methyl-vinyl-cetoneMethyl-vinyl-cetone [French]Methylene acetoneMethylvinyl ketoneMethylvinylketonMethylvinylketon [German]NCGC00091118-01NSC4853Poly(vinyl methyl ketone)UN1251Vinyl methyl ketoneWLN: 1V1U1ZINC01680420but-3-en-2-onedelta(sup 3)-2-Butenonegamma-Oxo-alpha-butylene花椒Zanthoxylum bungeanumPricklyash peel17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
78-94-4
Herb
HBIN019088
Npass
NPC94980
Tcmsp
MOL008722
Sym Map
SMIT09957
Pub Chem
6570
Tcmbank
TCMBANKIN002374TCMBANKIN053669
Etcm Ingredient
3-buten-2-one
Itcmdb Generated
ITX-INGREDIENT-8E4ADD85C763ITX-INGREDIENT-CF7CB892D395
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.32192
Jx
3.1007
Jy
3.23875
Bic
0.89824
Cic
0
Phi
1.50227
Sic
0.99999
Log D
0.593
Sc 0
5
Sc 1
4
Sc 2
4
Type
Other ingredients
Alog P
0.593
Chi 0
4.28445
Chi 1
2.27005
Chi 2
1.80209
In Ch I
InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
Mol Wt
70.09100000000001
Pmi X
6.7934
Cas Id
78-94-4
Energy
0.96
Sc 3 C
1
Sc 3 P
2
Smiles
CC(=O)C=C
Zagreb
16
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
0.81649
Chi V 0
3.1927
Chi V 1
1.40104
Chi V 2
0.81477
C Count
4
Kappa 1
5
Kappa 2
2.25
Kappa 3
4
Mol Log P
0.7614
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
20.917
Chi 3 Ch
0
Dipole X
-0.67055
Dipole Y
-0.86303
Dipole Z
-0.00048
Iac Mean
1.32217
In Ch Ikey
FUSUHKVFWTUUBE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
67.39691267.3969122467.397
Suppress
0
Tcm Name
花椒
Admet Bbb
-0.244
Chi V 3 C
0.11785
Chi V 3 P
0.28745
Es Sum D O
9.694
Es Sum T N
0
E Adj Equ
16
E Adj Mag
24
Hba Count
1
Hbd Count
0
Iac Total
14.544
Jurs Rasa
0.79455
Jurs Rncg
0.70481
Jurs Rncs
30.8115
Jurs Rpcg
1
Jurs Rpcs
8.21189
Jurs Rpsa
0.20544
Jurs Sasa
212.784
Jurs Tasa
169.068
Jurs Tpsa
43.7156
Num Atoms
5
Num Bonds
4
Num Rings
0
Shadow Xy
24.2093
Shadow Xz
19.2479
Shadow Yz
13.2489
Shadow Nu
2.1068
Tcm Name2
Zanthoxylum bungeanum
V Adj Equ
22.6095
V Adj Mag
24
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/3-buten-2-one.mol2
Chi V 3 Ch
0
Dipole Mag
1.0929
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
4.40999
Kappa 2 Am
1.70325
Kappa 3 Am
3.40999
Num Hdonors
0
Num Chains
2
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
3.21
Es Sum Dds N
0
Es Sum Ds Ch
1.277
Es Sum Dss C
0.018
Es Sum S Ch3
1.465
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-196.36
Jurs Dpsa 3
21.1272
Jurs Fnsa 1
0.9614
Jurs Fnsa 2
-0.40263
Jurs Fnsa 3
-0.09345
Jurs Fpsa 1
0.03859
Jurs Fpsa 2
0.00584
Jurs Fpsa 3
0.00584
Jurs Pnsa 1
204.572
Jurs Pnsa 2
-85.6723
Jurs Pnsa 3
-19.8828
Jurs Ppsa 1
8.21189
Jurs Ppsa 3
1.24442
Jurs Wnsa 1
43.5297
Jurs Wnsa 2
-18.2297
Jurs Wnsa 3
-4.23075
Jurs Wpsa 1
1.74735
Jurs Wpsa 3
0.26479
Num Pi Bonds
0
Tcm Name En
Pricklyash peel
Level1 Name
17.温里药(11-13)
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
0.593
Admet Ext Ppb
-3.17609
Drug Likeness
0.416
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
1
Es Count Dds N
0
Es Count Ds Ch
1
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
6
Num Ring Bonds
0
Organic Count
5
Rad Of Gyration
1.38717
Shadow Xyfrac
0.63888
Shadow Xzfrac
0.79012
Shadow Yzfrac
0.73662
Strain Energy
1.1
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
70.0419
Molecular Sasa
230.749
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.164
Shadow Ylength
5.28932
Shadow Zlength
3.40041
Level1 Name En
interior-warming medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(=O)C=C
Molecular Savol
203.264
Molecule Weight
70.1
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.44797
Admet Solubility
-0.682
Canonical Smiles
CC(=O)C=C
Herb Alias Names
METHYL VINYL KETONE3-Buten-2-one78-94-4but-3-en-2-oneVinyl methyl ketoneMethylene acetone2-ButenoneMethylvinylketonAcetyl ethylene
Minimized Energy
-0.14
Molecular Weight
70.040
Molecular Volume
62.08
Molecular Weight
70.09
Num Macro Chains
0
Molecular Formula
C4H6O
Molecular Formula
C4H6O
Molecular Formula
C4H6O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
5
Num Explicit Bonds
4
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
-0.581
Admet Ext Hepatotoxic
-3.92987
Admet Unknown Alog P98
0
Molecular Surface Area
97.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
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
0.188
Admet Ext Ppb Applicability#Md
8.65579
Fda Maximum Daily Dose (Fdamdd)
0.418
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.56092
Admet Ext Ppb Applicability#Mdpvalue
0.99937
Molecular Fractional Polar Surface Area
0.175
Admet Ext Hepatotoxic Applicability#Md
6.84705
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.211395
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.997757
Quantitative Estimate Of Drug Likeness（Qed）
0.416