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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6479
- Core Entity Id
- 10379
- Source Entity Count
- 1
- Preferred Name
- 5-(3-buten-1-ynyl)-2,2'-bithienyl-5’-methyl-acetate
- Name En
- Pubchem Id
- 5315563
- Smiles Canonical
- CC(=O)OCC1=CC=C(S1)C2=CC=C(S2)C#CC=C
- Molecular Formula
- C15H12O2S2
- Molecular Weight
- 288.3930
- Inchikey
- SYEWLUATUDURPR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O2S2/c1-3-4-5-12-6-8-14(18-12)15-9-7-13(19-15)10-17-11(2)16/h3,6-9H,1,10H2,2H3
- Isomeric Smiles
- CC(=O)OCC1=CC=C(S1)C2=CC=C(S2)C#CC=C
- Cas Id
- Ob Score
- Mol Logp
- 4.0772
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6280
- Polar Surface Area
- 82.7800
- Molecular Volume
- 224.6600
- Alogp
- 4.5410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-(3-Buten-1-Ynyl)-2,2'-Bithienyl-5’-Methyl-Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-(3-Buten-1-ynyl)-2,2'-bithienyl-5’-methylacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-(3-Buten-1-ynyl)-2,2'-bithienyl-5’-methylacetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-(3-buten-1-ynyl)-2,2'-bithienyl-5’-methyl-acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-(3-buten-1-ynyl)-2,2'-bithienyl-5’-methyl-acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
墨旱莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MO HAN LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yerbadetajo
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5'-(but-3-en-1-yn-1-yl)-[2,2'-bithiophen]-5-yl)methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5'-(but-3-en-1-yn-1-yl)-[2,2'-bithiophen]-5-yl)methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
5'-(acetoxymethyl)-5-(3-buten-1-ynyl)-2,2'-bithienyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
5'-(acetoxymethyl)-5-(3-buten-1-ynyl)-2,2'-bithienyl
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methylaceto-5'-(3-buten-1-ynyl)-2,2'-bithienyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methylaceto-5'-(3-buten-1-ynyl)-2,2'-bithienyl
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:191930
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191930
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA12000356
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA12000356
Role
alias
Source
HERB_v2
Preferred
No
Name
SYEWLUATUDURPR-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SYEWLUATUDURPR-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(3-buten-1-ynyl)-2,2'-bithienyl-5'-methylacetate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-(3-Buten-1-ynyl)-2,2'-bithienyl-5’-methylacetate墨旱莲MO HAN LIANYerbadetajo(5'-(but-3-en-1-yn-1-yl)-[2,2'-bithiophen]-5-yl)methyl acetate5'-(acetoxymethyl)-5-(3-buten-1-ynyl)-2,2'-bithienyl5-methylaceto-5'-(3-buten-1-ynyl)-2,2'-bithienylCHEBI:191930LMFA12000356SYEWLUATUDURPR-UHFFFAOYSA-N[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate5-(3-buten-1-ynyl)-2,2'-bithienyl-5'-methylacetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011009HBIN011008
Npass
NPC302731
Tcmid
278430691
Sym Map
SMIT14526
Pub Chem
5315563
Tcmbank
TCMBANKIN021969TCMBANKIN030095TCMBANKIN059041
Etcm Ingredient
5-(3-Buten-1-ynyl)-2,2'-bithienyl-5’-methylacetate
Itcmdb Generated
ITX-INGREDIENT-B9DA67139A80ITX-INGREDIENT-C58D87BC4805ITX-INGREDIENT-A52F5BA99136
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.36609
Jx
2.03241
Jy
2.10989
Bic
0.69289
Cic
0.88183
Phi
4.6933
Sic
0.7924
Log D
4.541
Sc 0
19
Sc 1
20
Sc 2
26
Type
Other ingredients
Alog P
4.541
Chi 0
13.6649
Chi 1
9.18587
Chi 2
7.99174
In Ch I
InChI=1S/C15H12O2S2/c1-3-4-5-12-6-8-14(18-12)15-9-7-13(19-15)10-17-11(2)16/h3,6-9H,1,10H2,2H3
Mol Wt
288.393
Pmi X
128.13
Energy
98.63
Sc 3 C
5
Sc 3 P
31
Smiles
c1([H])c([H])c(c2sc(C#CC([H])=C([H])[H])c([H])c2[H])sc1C([H])([H])OC(=O)C([H])([H])[H]
Zagreb
92
Chi 3 C
1.14982
Chi 3 P
5.94843
Chi V 0
12.067
Chi V 1
7.26825
Chi V 2
5.93567
Kappa 1
15.39
Kappa 2
7.69526
Kappa 3
4.795
Mol Log P
4.077200000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
82.684
Chi 3 Ch
0
Dipole X
4.92046
Dipole Y
-5.65746
Dipole Z
-0.00056
Iac Mean
1.547
In Ch Ikey
SYEWLUATUDURPR-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
墨旱莲
Admet Bbb
0.779
Chi V 3 C
0.86366
Chi V 3 P
4.48082
Es Sum D O
10.758
Es Sum T N
0
E Adj Equ
222.975
E Adj Mag
296.423
Hba Count
2
Hbd Count
0
Iac Total
47.9572
Jurs Rasa
0.87605
Jurs Rncg
0.26771
Jurs Rncs
3.49951
Jurs Rpcg
0.51671
Jurs Rpcs
4.74242
Jurs Rpsa
0.12394
Jurs Sasa
528.763
Jurs Tasa
463.226
Jurs Tpsa
65.5369
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
86.6204
Shadow Xz
54.3389
Shadow Yz
27.981
Shadow Nu
5.03586
Tcm Name2
MO HAN LIAN
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/2007_3d_all/02784.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
7.49785
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
4.976
Es Sum T Ch
0
Es Sum Ts C
5.854
Kappa 1 Am
13.7545
Kappa 2 Am
6.48315
Kappa 3 Am
3.89811
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.082
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.397
Es Sum Aas N
0
Es Sum D Ch2
3.57
Es Sum Dds N
0
Es Sum Ds Ch
1.585
Es Sum Dss C
-0.257
Es Sum S Ch3
1.415
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-269.364
Jurs Dpsa 3
43.7499
Jurs Fnsa 1
0.75471
Jurs Fnsa 2
-0.87628
Jurs Fnsa 3
-0.06936
Jurs Fpsa 1
0.24528
Jurs Fpsa 2
0.12246
Jurs Fpsa 3
0.01338
Jurs Pnsa 1
399.064
Jurs Pnsa 2
-463.34
Jurs Pnsa 3
-36.6749
Jurs Ppsa 1
129.7
Jurs Ppsa 3
7.07493
Jurs Wnsa 1
211.01
Jurs Wnsa 2
-244.997
Jurs Wnsa 3
-19.3924
Jurs Wpsa 1
68.5804
Jurs Wpsa 3
3.74096
Num Pi Bonds
0
Tcm Name En
Yerbadetajo
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
2
Es Sum Ss Ch2
0.341
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
0
Admet Alog P98
4.36
Admet Ext Ppb
2.52993
Drug Likeness
0.628
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
10
Organic Count
19
Rad Of Gyration
3.92969
Shadow Xyfrac
0.49719
Shadow Xzfrac
0.83227
Shadow Yzfrac
0.8088
Strain Energy
2.33
Es Count Ss Ch2
1
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
288.028
Molecular Sasa
497.618
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1326
Shadow Ylength
9.60798
Shadow Zlength
3.60068
Admet Bbb Level
0
Isomeric Smiles
CC(=O)OCC1=CC=C(S1)C2=CC=C(S2)C#CC=C
Molecular Savol
456.45
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.588753
Admet Solubility
-4.801
Canonical Smiles
CC(=O)OCC1=CC=C(S1)C2=CC=C(S2)C#CC=C
Herb Alias Names
(5'-(but-3-en-1-yn-1-yl)-[2,2'-bithiophen]-5-yl)methyl acetateCHEBI:191930SYEWLUATUDURPR-UHFFFAOYSA-N[5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetateLMFA120003565-methylaceto-5'-(3-buten-1-ynyl)-2,2'-bithienyl5'-(acetoxymethyl)-5-(3-buten-1-ynyl)-2,2'-bithienyl
Minimized Energy
96.3
Molecular Weight
288.030
Molecular Volume
224.66
Molecular Weight
288.385
Molecule Formula
C15H12O2S2
Num Macro Chains
0
Molecular Formula
C15H12O2S2
Molecular Formula
C15H12O2S2
Molecular Formula
C15H12O2S2
Num Rotatable Bonds
3
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
135.151
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-6.61
Admet Ext Hepatotoxic
-3.39472
Admet Unknown Alog P98
0
Molecular Surface Area
294.93
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
2
Molecular Polar Surface Area
82.78
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.271
Admet Ext Ppb Applicability#Md
12.5608
Fda Maximum Daily Dose (Fdamdd)
0.038
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.3232
Admet Ext Ppb Applicability#Mdpvalue
0.022483
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
8.77298
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.071432
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.57254
Quantitative Estimate Of Drug Likeness（Qed）
0.628