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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6860
- Core Entity Id
- 10805
- Source Entity Count
- 1
- Preferred Name
- 5-but-3-en-1-ynyl-[2,2']bithiophenyl
- Name En
- Pubchem Id
- 70813
- Smiles Canonical
- C=CC#CC1=CC=C(S1)C2=CC=CS2
- Molecular Formula
- C12H8S2
- Molecular Weight
- 216.3300
- Inchikey
- GWAIEOFEEWQORO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2
- Isomeric Smiles
- C=CC#CC1=CC=C(S1)C2=CC=CS2
- Cas Id
- 1134-61-8
- Ob Score
- 57.2928
- Mol Logp
- 4.0141
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6320
- Polar Surface Area
- 56.4800
- Molecular Volume
- 161.5500
- Alogp
- 4.6880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-But-3-En-1-Ynyl-[2,2']Bithiophenyl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-But-3-en-1-ynyl-[2,2']bithiophenyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-but-3-en-1-ynyl-[2,2']bithiophenyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-but-3-en-1-ynyl-[2,2']bithiophenyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1134-61-8
Role
alias
Source
TCMBank
Preferred
No
Name
1134-61-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1134-61-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2'-Bithiophene, 5-(3-buten-1-yn-1-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2'-Bithiophene, 5-(3-buten-1-yn-1-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2'-Bithiophene, 5-(3-buten-1-ynyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2'-Bithiophene, 5-(3-buten-1-ynyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2'-Bithiophene,5-(3-buten-1-yn-1-yl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,2'-Bithiophene,5-(3-buten-1-ynyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-(BUT-3-EN-1-YN-1-YL)-5-(THIOPHEN-2-YL)THIOPHENE
Role
alias
Source
TCMBank
Preferred
No
Name
2-but-3-en-1-ynyl-5-(2-thienyl)thiophene
Role
alias
Source
TCMBank
Preferred
No
Name
2-but-3-en-1-ynyl-5-thiophen-2-ylthiophene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-but-3-en-1-ynyl-5-thiophen-2-ylthiophene
Role
alias
Source
TCMBank
Preferred
No
Name
2-but-3-en-1-ynyl-5-thiophen-2-ylthiophene
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(3-Buten-1-ynyl)-2,2'-bithienyl
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(3-Buten-1-ynyl)-2,2'-bithienyl
Role
alias
Source
TCMBank
Preferred
No
Name
5-(3-Buten-1-ynyl)-2,2'-bithienyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(3-Buten-1-ynyl)-2,2'-bithiophene
Role
alias
Source
TCMBank
Preferred
No
Name
5-(3-Buten-1-ynyl)-2,2'-bithiophene
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(3-Buten-1-ynyl)-2,2'-bithiophene
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(But-3-ene-1-ynyl)-2,2'-bithienyl
Role
alias
Source
TCMBank
Preferred
No
Name
5-(but-3-en-1-yn-1-yl)-2,2'-bithiophene
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(but-3-en-1-ynyl)-2,2'-bithiophene
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(but-3-en-1-ynyl)-2,2'-bithiophene
Role
alias
Source
TCMBank
Preferred
No
Name
5-(but-3-en-1-ynyl)-2,2'-bithiophene
Role
alias
Source
HERB_v2
Preferred
No
Name
5-But-3-en-1-ynyl-[2,2']bithiophenyl
Role
alias
Source
TCMBank
Preferred
No
Name
5-but-3-en-1-yn-1-yl-2,2'-bithiophene
Role
alias
Source
HERB_v2
Preferred
No
Name
5-but-3-en-1-yn-1-yl-2,2'-bithiophene
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2EX4
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7FZX
Role
alias
Source
TCMBank
Preferred
No
Name
C08397
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2015
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2015
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2015
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2252901
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4A8311
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70150400
Role
alias
Source
TCMBank
Preferred
No
Name
GWAIEOFEEWQORO-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-3223648571
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001541
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-742-354
Role
alias
Source
TCMBank
Preferred
No
Name
NP-009447
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4785589
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1531095
Role
alias
Source
TCMBank
Preferred
No
Name
5-(3-Buten-1-Ynyl)-2,2'-Bithienyl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
微小万寿菊;万寿菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WEI XIAO WAN SHOU JU;WAN SHOU JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Southern Marigold ;Aztec Marigold
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1134-61-82,2'-Bithiophene, 5-(3-buten-1-yn-1-yl)-2,2'-Bithiophene, 5-(3-buten-1-ynyl)-2,2'-Bithiophene,5-(3-buten-1-yn-1-yl)-2,2'-Bithiophene,5-(3-buten-1-ynyl)-2-(BUT-3-EN-1-YN-1-YL)-5-(THIOPHEN-2-YL)THIOPHENE2-but-3-en-1-ynyl-5-(2-thienyl)thiophene2-but-3-en-1-ynyl-5-thiophen-2-ylthiophene5-(3-Buten-1-ynyl)-2,2'-bithienyl5-(3-Buten-1-ynyl)-2,2'-bithiophene5-(But-3-ene-1-ynyl)-2,2'-bithienyl5-(but-3-en-1-yn-1-yl)-2,2'-bithiophene5-(but-3-en-1-ynyl)-2,2'-bithiophene5-but-3-en-1-yn-1-yl-2,2'-bithiopheneAC1L2EX4AC1Q7FZXC08397CHEBI:2015CHEMBL2252901CTK4A8311DTXSID70150400GWAIEOFEEWQORO-UHFFFAOYSA-NInChI=1/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1HMCULE-3223648571MEGxp0_001541MolPort-001-742-354NP-009447SCHEMBL4785589ZINC1531095微小万寿菊;万寿菊WEI XIAO WAN SHOU JU;WAN SHOU JUSouthern Marigold ;Aztec Marigold
Cross References
Trusted external identifiers retained for this final record.
Cas
1134-61-8
Herb
HBIN011007HBIN011479
Npass
NPC8981
Tcmid
2783
Tcmsp
MOL012831
Sym Map
SMIT13559SMIT14525
Pub Chem
70813
Tcmbank
TCMBANKIN058020TCMBANKIN051199
Etcm Ingredient
5-(3-Buten-1-ynyl)-2,2'-bithienyl
Itcmdb Generated
ITX-INGREDIENT-82EB52E785F2ITX-INGREDIENT-8C352BA723A7
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.75343
Jx
2.24
Jy
2.28927
Bic
0.60868
Cic
1.05392
Phi
2.82887
Sic
0.72318
Log D
4.688
Sc 0
14
Sc 1
15
Sc 2
19
Type
Other ingredients
Alog P
4.688
Chi 0
9.80311
Chi 1
6.89817
Chi 2
5.62592
In Ch I
InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2
Mol Wt
216.33
Pmi X
32.0159
Cas Id
1134-61-8
Energy
80.18
Sc 3 C
3
Sc 3 P
24
Smiles
C=CC#CC1=CC=C(S1)C2=CC=CS2
Zagreb
68
Chi 3 C
0.53745
Chi 3 P
4.61421
Chi V 0
9.12069
Chi V 1
5.85717
Chi V 2
4.64613
Kappa 1
10.5155
Kappa 2
5.18559
Kappa 3
2.75
Mol Log P
4.014100000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.989
Chi 3 Ch
0
Dipole X
0.64145
Dipole Y
0.30597
Dipole Z
0.0002
Iac Mean
1.32217
In Ch Ikey
GWAIEOFEEWQORO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
57.2927937357.29279457.293
Suppress
0
Tcm Name
微小万寿菊;万寿菊
Admet Bbb
1.197
Chi V 3 C
0.53033
Chi V 3 P
3.73377
Es Sum D O
0
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
0
Hbd Count
0
Iac Total
29.0879
Jurs Rasa
1
Jurs Rncg
0.15639
Jurs Rncs
6.19827
Jurs Rpcg
0.54383
Jurs Rpcs
3.02108
Jurs Rpsa
0
Jurs Sasa
408.455
Jurs Tasa
408.455
Jurs Tpsa
0
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
63.9962
Shadow Xz
45.3557
Shadow Yz
18.5856
Shadow Nu
4.20315
Tcm Name2
WEI XIAO WAN SHOU JU;WAN SHOU JU
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/1023.mol2
Reference
6, 658, 660
Chi V 3 Ch
0
Dipole Mag
0.71069
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
5.882
Kappa 1 Am
9.26263
Kappa 2 Am
4.27569
Kappa 3 Am
2.15519
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.444
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.683
Es Sum Aas N
0
Es Sum D Ch2
3.565
Es Sum Dds N
0
Es Sum Ds Ch
1.615
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
-375.125
Jurs Dpsa 3
23.9629
Jurs Fnsa 1
0.95919
Jurs Fnsa 2
-0.59404
Jurs Fnsa 3
-0.05711
Jurs Fpsa 1
0.0408
Jurs Fpsa 2
0.00469
Jurs Fpsa 3
0.00156
Jurs Pnsa 1
391.79
Jurs Pnsa 2
-242.635
Jurs Pnsa 3
-23.3244
Jurs Ppsa 1
16.6653
Jurs Ppsa 3
0.63854
Jurs Wnsa 1
160.029
Jurs Wnsa 2
-99.1055
Jurs Wnsa 3
-9.52696
Jurs Wpsa 1
6.80703
Jurs Wpsa 3
0.26081
Num Pi Bonds
0
Tcm Name En
Southern Marigold ;Aztec Marigold
Admet Psa 2 D
0
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
0
Num H Donors
0
Admet Alog P98
4.37
Admet Ext Ppb
2.54279
Drug Likeness
0.632
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
1
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
8
Num Ring Bonds
10
Organic Count
14
Rad Of Gyration
3.53827
Shadow Xyfrac
0.6366
Shadow Xzfrac
0.8324
Shadow Yzfrac
0.77708
Strain Energy
55.51
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
216.007
Molecular Sasa
411.279
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1333
Shadow Ylength
6.64272
Shadow Zlength
3.60047
Admet Bbb Level
0
Isomeric Smiles
C=CC#CC1=CC=C(S1)C2=CC=CS2
Molecular Savol
381.121
Molecule Weight
216.34
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.051496
Admet Solubility
-4.801
Canonical Smiles
C=CC#CC1=CC=C(S1)C2=CC=CS2
Herb Alias Names
5-(3-Buten-1-ynyl)-2,2'-bithiophene1134-61-82-but-3-en-1-ynyl-5-thiophen-2-ylthiophene5-(3-Buten-1-ynyl)-2,2'-bithienylCHEBI:20152,2'-Bithiophene, 5-(3-buten-1-yn-1-yl)-2,2'-Bithiophene, 5-(3-buten-1-ynyl)-5-but-3-en-1-yn-1-yl-2,2'-bithiophene5-(but-3-en-1-ynyl)-2,2'-bithiophene5-(but-3-en-1-yn-1-yl)-2,2'-bithiophene
Minimized Energy
24.67
Molecular Weight
216.010
Molecular Volume
161.55
Molecular Weight
216.32
Molecule Formula
C12H8S2
Num Macro Chains
0
Molecular Formula
C12H8S2
Molecular Formula
C12H8S2
Molecular Formula
C12H8S2
Num Rotatable Bonds
1
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
102.281
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-5.949
Admet Ext Hepatotoxic
0.405649
Admet Unknown Alog P98
0
Molecular Surface Area
218.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
56.48
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.248
Admet Ext Ppb Applicability#Md
11.231
Fda Maximum Daily Dose (Fdamdd)
0.185
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.4364
Admet Ext Ppb Applicability#Mdpvalue
0.369227
Molecular Fractional Polar Surface Area
0.258
Admet Ext Hepatotoxic Applicability#Md
9.0282
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.059466
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.442818
Quantitative Estimate Of Drug Likeness（Qed）
0.632