ITCMDBv1
IngredientID 3091

3-(2-thienyl)propargyl aldehyde

C7H4OS

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3091
Core Entity Id
6624
Source Entity Count
1
Preferred Name
3-(2-thienyl)propargyl aldehyde
Name En
Pubchem Id
5321944
Smiles Canonical
C1=CSC(=C1)C#CC=O
Molecular Formula
C7H4OS
Molecular Weight
136.1750
Inchikey
UAYNIWKGZIESFI-UHFFFAOYSA-N
Inchi
InChI=1S/C7H4OS/c8-5-1-3-7-4-2-6-9-7/h2,4-6H
Isomeric Smiles
C1=CSC(=C1)C#CC=O
Cas Id
Ob Score
Mol Logp
1.2985
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.3880
Polar Surface Area
45.3100
Molecular Volume
100.4900
Alogp
2.0250

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3-(2-Thienyl) propargyl aldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-(2-thienyl)propargyl aldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-(2-thienyl)propargyl aldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-(2-thienyl)propargyl aldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13781-33-4
Role
alias
Source
HERB_v2
Preferred
No
Name
13781-33-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propynal, 3-(2-thienyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propynal, 3-(2-thienyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(thiophen-2-yl)propiolaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(thiophen-2-yl)propiolaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS006373708
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006373708
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10415787
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10415787
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3834463
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3834463
Role
alias
Source
itcmdb_public
Preferred
No
Name
洋蓍草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG SHI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Yarrow
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-(2-Thienyl) propargyl aldehyde13781-33-42-Propynal, 3-(2-thienyl)-3-(thiophen-2-yl)propiolaldehydeAKOS006373708DTXSID10415787SCHEMBL3834463洋蓍草YANG SHI CAOCommon Yarrow

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007064
Npass
NPC42579
Tcmid
21315
Pub Chem
5321944
Tcmbank
TCMBANKIN004074TCMBANKIN057420
Etcm Ingredient
3-(2-Thienyl) propargyl aldehyde
Itcmdb Generated
ITX-INGREDIENT-B128F251DB9FITX-INGREDIENT-2D9405BB9866

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.72548
Jx
2.69306
Jy
2.77728
Bic
0.70645
Cic
0.44444
Phi
2.05631
Sic
0.85979
Log D
2.025
Sc 0
9
Sc 1
9
Sc 2
10
Alog P
2.025
Chi 0
6.52709
Chi 1
4.43185
Chi 2
3.29271
In Ch I
InChI=1S/C7H4OS/c8-5-1-3-7-4-2-6-9-7/h2,4-6H
Mol Wt
136.175
Pmi X
13.9838
Energy
34.94
Sc 3 C
1
Sc 3 P
11
Smiles
C1=CSC(=C1)C#CC=O
Zagreb
38
Chi 3 C
0.20412
Chi 3 P
2.44067
Chi V 0
5.44239
Chi V 1
3.29919
Chi V 2
2.31218
Kappa 1
7.11111
Kappa 2
3.92
Kappa 3
2.38016
Mol Log P
1.2985
Sc 3 Ch
0
Alog P Mr
39.288
Chi 3 Ch
0
Dipole X
-1.97768
Dipole Y
0.16056
Dipole Z
0.00039
Iac Mean
1.5734
In Ch Ikey
UAYNIWKGZIESFI-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
洋蓍草
Admet Bbb
0.128
Chi V 3 C
0.17677
Chi V 3 P
1.56076
Es Sum D O
9.731
Es Sum T N
0
E Adj Equ
65.3143
E Adj Mag
86.4386
Hba Count
1
Hbd Count
0
Iac Total
20.4542
Jurs Rasa
0.81906
Jurs Rncg
0.50502
Jurs Rncs
27.3805
Jurs Rpcg
0.75658
Jurs Rpcs
29.9684
Jurs Rpsa
0.18093
Jurs Sasa
299.637
Jurs Tasa
245.422
Jurs Tpsa
54.2159
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
40.7111
Shadow Xz
30.8997
Shadow Yz
16.2877
Shadow Nu
2.97594
Tcm Name2
YANG SHI CAO
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/8404.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.98418
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
5.005
Kappa 1 Am
6.0561
Kappa 2 Am
3.0559
Kappa 3 Am
1.70815
Num Hdonors
0
Num Chains
1
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
5.703
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.932
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.596
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-209.307
Jurs Dpsa 3
33.6861
Jurs Fnsa 1
0.84926
Jurs Fnsa 2
-0.48531
Jurs Fnsa 3
-0.08581
Jurs Fpsa 1
0.15073
Jurs Fpsa 2
0.03838
Jurs Fpsa 3
0.02662
Jurs Pnsa 1
254.472
Jurs Pnsa 2
-145.414
Jurs Pnsa 3
-25.7096
Jurs Ppsa 1
45.1654
Jurs Ppsa 3
7.97644
Jurs Wnsa 1
76.2494
Jurs Wnsa 2
-43.5715
Jurs Wnsa 3
-7.70357
Jurs Wpsa 1
13.5332
Jurs Wpsa 3
2.39004
Num Pi Bonds
0
Tcm Name En
Common Yarrow
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
2
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
1.798
Admet Ext Ppb
-2.02282
Drug Likeness
0.388
Es Count Aa Ch
3
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
1
Es Count Dss C
0
Es Count S Ch3
0
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
2
Num Fragments
1
Num Hydrogens
4
Num Ring Bonds
5
Organic Count
9
Rad Of Gyration
2.46034
Shadow Xyfrac
0.6395
Shadow Xzfrac
0.80116
Shadow Yzfrac
0.7614
Strain Energy
22.59
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
135.998
Molecular Sasa
308.947
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7134
Shadow Ylength
5.94212
Shadow Zlength
3.6
Admet Bbb Level
1
Isomeric Smiles
C1=CSC(=C1)C#CC=O
Molecular Savol
283.46
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.40554
Admet Solubility
-2.092
Canonical Smiles
C1=CSC(=C1)C#CC=O
Herb Alias Names
13781-33-42-Propynal, 3-(2-thienyl)-3-(thiophen-2-yl)propiolaldehydeSCHEMBL3834463DTXSID10415787AKOS006373708
Minimized Energy
12.35
Molecular Weight
136.000
Molecular Volume
100.49
Molecular Weight
136.171
Num Macro Chains
0
Molecular Formula
C7H4OS
Molecular Formula
C7H4OS
Molecular Formula
C7H4OS
Num Rotatable Bonds
0
Num Aromatic Bonds
5
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
2
Molecular Polar Sasa
86.3052
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.766
Admet Ext Hepatotoxic
-0.355894
Admet Unknown Alog P98
0
Molecular Surface Area
141.29
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
45.31
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.279
Admet Ext Ppb Applicability#Md
10.6688
Fda Maximum Daily Dose (Fdamdd)
0.128
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.7682
Admet Ext Ppb Applicability#Mdpvalue
0.656829
Molecular Fractional Polar Surface Area
0.32
Admet Ext Hepatotoxic Applicability#Md
7.97378
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.161707
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.892945
Quantitative Estimate Of Drug Likeness（Qed）
0.388