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Herb: 12Ingredient: 1Target: 10Links: 22
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1466
- Core Entity Id
- 4819
- Source Entity Count
- 1
- Preferred Name
- 2-acetylpyrrole
- Name En
- Pubchem Id
- 14079
- Smiles Canonical
- CC(=O)C1=CC=CN1
- Molecular Formula
- C6H7NO
- Molecular Weight
- 109.1280
- Inchikey
- IGJQUJNPMOYEJY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
- Isomeric Smiles
- CC(=O)C1=CC=CN1
- Cas Id
- 1072-83-9
- Ob Score
- 58.3740
- Mol Logp
- 1.2173
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5400
- Polar Surface Area
- 32.8600
- Molecular Volume
- 88.8300
- Alogp
- 0.9540
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Acetylpyrrole
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-acetyl pyrrole
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-acetylpyrrole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-acetylpyrrole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-(1H-Pyrrol-2-yl)ethan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(1H-Pyrrol-2-yl)ethan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(1H-Pyrrol-2-yl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(1H-Pyrrol-2-yl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1072-83-9
Role
alias
Source
HERB_v2
Preferred
No
Name
1072-83-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Acetyl-1H-pyrrole
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Acetyl-1H-pyrrole
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Pyrrolylethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pyrrolylethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-acetyl pyrrole
Role
alias
Source
HERB_v2
Preferred
No
Name
2-acetyl pyrrole
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-(1H-pyrrol-2-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-(1H-pyrrol-2-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl pyrrol-2-yl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl pyrrol-2-yl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrryl-alpha-methyl ketone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
缬草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common VaIeriana
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-acetyl pyrrole1-(1H-Pyrrol-2-yl)ethan-1-one1-(1H-Pyrrol-2-yl)ethanone1072-83-92-Acetyl-1H-pyrrole2-PyrrolylethanoneEthanone, 1-(1H-pyrrol-2-yl)-Methyl pyrrol-2-yl ketonePyrryl-alpha-methyl ketone缬草XIE CAOCommon VaIeriana
Cross References
Trusted external identifiers retained for this final record.
Cas
1072-83-9
Herb
HBIN005137HBIN041426
Npass
NPC291517
Tcmid
18265318723469836933
Tcmsp
MOL001304
Sym Map
SMIT03748
Tcm Id
8714
Pub Chem
14079
Tcmbank
TCMBANKIN000178TCMBANKIN058938
Etcm Ingredient
2-acetyl pyrrole
Itcmdb Generated
ITX-INGREDIENT-4ED8AC30C5FFITX-INGREDIENT-81FC0C15B0C0
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.5
Jx
2.83569
Jy
2.95661
Bic
0.7095
Cic
0.5
Phi
1.15888
Sic
0.83333
Log D
0.954
Sc 0
8
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
0.954
Chi 0
5.98312
Chi 1
3.80453
Chi 2
3.28855
In Ch I
InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
Mol Wt
109.128
Pmi X
13.5337
Cas Id
1072-83-9
Energy
23.91
Sc 3 C
2
Sc 3 P
11
Smiles
CC(=O)C1=CC=CN1c1([H])c([H])c(C(=O)C([H])([H])[H])n([H])c1[H]
Zagreb
36
Chi 3 C
0.5
Chi 3 P
2.34263
Chi V 0
4.64029
Chi V 1
2.44814
Chi V 2
1.63998
Kappa 1
6.125
Kappa 2
2.51999
Kappa 3
1.4876
Mol Log P
1.2173
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
31.097
Chi 3 Ch
0
Dipole X
-0.20179
Dipole Y
1.82033
Dipole Z
-0.00031
Iac Mean
1.5628
In Ch Ikey
IGJQUJNPMOYEJY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
58.37458.37407342
Suppress
0
Tcm Name
缬草
Admet Bbb
-0.371
Chi V 3 C
0.17423
Chi V 3 P
0.97724
Es Sum D O
10.475
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
1
Hbd Count
1
Iac Total
23.4421
Jurs Rasa
0.73441
Jurs Rncg
0.44253
Jurs Rncs
20.1991
Jurs Rpcg
0.73336
Jurs Rpcs
5.66809
Jurs Rpsa
0.26558
Jurs Sasa
252.571
Jurs Tasa
185.492
Jurs Tpsa
67.0786
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
33.515
Shadow Xz
21.0987
Shadow Yz
14.3105
Shadow Nu
2.28784
Tcm Name2
XIE CAO
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/7177.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.83148
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
5.09388
Kappa 2 Am
1.82004
Kappa 3 Am
0.9776
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.287
Es Sum Aa Nh
2.787
Es Sum Aaa C
0
Es Sum Aas C
0.671
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.078
Es Sum S Ch3
1.533
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-100.409
Jurs Dpsa 3
24.5672
Jurs Fnsa 1
0.69877
Jurs Fnsa 2
-0.46324
Jurs Fnsa 3
-0.09044
Jurs Fpsa 1
0.30122
Jurs Fpsa 2
0.06992
Jurs Fpsa 3
0.00683
Jurs Pnsa 1
176.49
Jurs Pnsa 2
-117
Jurs Pnsa 3
-22.8406
Jurs Ppsa 1
76.0807
Jurs Ppsa 3
1.72657
Jurs Wnsa 1
44.5762
Jurs Wnsa 2
-29.5509
Jurs Wnsa 3
-5.76887
Jurs Wpsa 1
19.2158
Jurs Wpsa 3
0.43608
Num Pi Bonds
0
Tcm Name En
Common VaIeriana
Admet Psa 2 D
32.355
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
2
Num H Donors
1
Admet Alog P98
0.955
Admet Ext Ppb
-3.79218
Drug Likeness
0.54
Es Count Aa Ch
3
Es Count Aa Nh
1
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
7
Num Ring Bonds
5
Organic Count
8
Rad Of Gyration
1.4952
Shadow Xyfrac
0.7648
Shadow Xzfrac
0.79772
Shadow Yzfrac
0.74712
Strain Energy
7.78
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
109.053
Molecular Sasa
273.407
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.77885
Shadow Ylength
5.63339
Shadow Zlength
3.40008
Admet Bbb Level
2
Isomeric Smiles
CC(=O)C1=CC=CN1
Molecular Savol
240.487
Molecule Weight
109.14
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.21999
Admet Solubility
-1.287
Canonical Smiles
CC(=O)C1=CC=CN1
Herb Alias Names
1072-83-91-(1H-Pyrrol-2-yl)ethanone2-acetyl pyrrole1-(1H-Pyrrol-2-yl)ethan-1-one2-PyrrolylethanoneMethyl pyrrol-2-yl ketone2-Acetyl-1H-pyrroleEthanone, 1-(1H-pyrrol-2-yl)-1-(1h-pyrrol-2-yl)-ethanone
Minimized Energy
16.13
Molecular Weight
109.050
Molecular Volume
88.83
Molecular Weight
109.126109.13 g/mol
Num Macro Chains
0
Molecular Formula
C6H7NO
Molecular Formula
C6H7NO
Molecular Formula
C6H7NO
Num Rotatable Bonds
1
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
64.8113
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.832
Admet Ext Hepatotoxic
-5.79969
Admet Unknown Alog P98
0
Molecular Surface Area
125.51
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
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
32.86
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.237
Admet Ext Ppb Applicability#Md
10.0642
Fda Maximum Daily Dose (Fdamdd)
0.033
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.1858
Admet Ext Ppb Applicability#Mdpvalue
0.888806
Molecular Fractional Polar Surface Area
0.261
Admet Ext Hepatotoxic Applicability#Md
8.79505
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.088581
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.561348
Quantitative Estimate Of Drug Likeness（Qed）
0.540