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Herb: 5Ingredient: 1Target: 6Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34930
- Core Entity Id
- 42013
- Source Entity Count
- 1
- Preferred Name
- Terthiophene
- Name En
- Pubchem Id
- 65067
- Smiles Canonical
- C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3
- Molecular Formula
- C12H8S3
- Molecular Weight
- 248.3970
- Inchikey
- KXSFECAJUBPPFE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H
- Isomeric Smiles
- C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3
- Cas Id
- 1081-34-1
- Ob Score
- 19.5605
- Mol Logp
- 5.2051
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5840
- Polar Surface Area
- 84.7200
- Molecular Volume
- 169.7800
- Alogp
- 5.0180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Terthiophene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Terthiophene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Terthiophene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
.alpha.-Terthienyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
1081-34-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
1081-34-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2',5',2''-Terthienyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2',5',2''-Terthienyl
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2':5',2''-Terthiophene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2:5,2-Terthiophene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-dithiophen-2-ylthiophene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-dithiophen-2-ylthiophene
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00012167
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00012167
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Terthienyl
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Terthiophene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Terthiophene
Role
alias
Source
itcmdb_public
Preferred
No
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
alpha-terthiophene;Terthiophene;α-terthienyl
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
.alpha.-Terthienyl1081-34-12,2',5',2''-Terthienyl2,2':5',2''-Terthiophene2,2:5,2-Terthiophene2,5-dithiophen-2-ylthiopheneMFCD00012167alpha-Terthienylalpha-Terthiophene墨旱莲MO HAN LIANYerbadetajoalpha-terthiophene;Terthiophene;α-terthienyl
Cross References
Trusted external identifiers retained for this final record.
Cas
1081-34-1
Herb
HBIN046006HBIN015715HBIN015718
Npass
NPC195713
Tcmid
2100225204
Tcmsp
MOL002770
Sym Map
SMIT04958SMIT17877
Tcm Id
6864
Pub Chem
65067
Tcmbank
TCMBANKIN057369TCMBANKIN058449
Itcmdb Generated
ITX-INGREDIENT-C3A3A4BAE8AB
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.80623
Jx
1.94386
Jy
1.99783
Bic
0.3914
Cic
2.10065
Phi
2.44385
Sic
0.46232
Log D
5.018
Sc 0
15
Sc 1
17
Sc 2
23
Type
Other ingredients
Alog P
5.018
Chi 0
10.0876
Chi 1
7.43265
Chi 2
6.42228
In Ch I
InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H
Mol Wt
248.397
Pmi X
40.0074
Cas Id
1081-34-1
Energy
72.37
Sc 3 C
4
Sc 3 P
31
Smiles
c1([H])sc(c2sc(c3sc([H])c([H])c3[H])c([H])c2[H])c([H])c1[H]
Zagreb
80
Chi 3 C
0.66666
Chi 3 P
5.64673
Chi V 0
10.293
Chi V 1
7.18507
Chi V 2
6.09766
Kappa 1
10.173
Kappa 2
4.47258
Kappa 3
2.09781
Mol Log P
5.205100000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
72.71
Chi 3 Ch
0
Dipole X
0.04049
Dipole Y
0.24257
Dipole Z
0.00015
Iac Mean
1.40293
In Ch Ikey
KXSFECAJUBPPFE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
19.5605021719.561
Suppress
0
Tcm Name
墨旱莲
Admet Bbb
1.228
Chi V 3 C
0.7071
Chi V 3 P
5.35058
Es Sum D O
0
Es Sum T N
0
E Adj Equ
182.74
E Adj Mag
254.084
Hba Count
0
Hbd Count
0
Iac Total
32.2675
Jurs Rasa
1
Jurs Rncg
0.15534
Jurs Rncs
6.11686
Jurs Rpcg
0.25307
Jurs Rpcs
1.28361
Jurs Rpsa
0
Jurs Sasa
393.555
Jurs Tasa
393.555
Jurs Tpsa
0
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
65.2106
Shadow Xz
40.6003
Shadow Yz
18.5687
Shadow Nu
3.77771
Tcm Name2
MO HAN LIAN
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/8258.mol2
Reference
6, 619, 658
Chi V 3 Ch
0
Dipole Mag
0.24593
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
9.3349
Kappa 2 Am
3.92696
Kappa 3 Am
1.78149
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
17.231
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.465
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
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
-355.877
Jurs Dpsa 3
22.0766
Jurs Fnsa 1
0.95213
Jurs Fnsa 2
-0.59334
Jurs Fnsa 3
-0.05486
Jurs Fpsa 1
0.04786
Jurs Fpsa 2
0.00496
Jurs Fpsa 3
0.00124
Jurs Pnsa 1
374.716
Jurs Pnsa 2
-233.51
Jurs Pnsa 3
-21.5881
Jurs Ppsa 1
18.839
Jurs Ppsa 3
0.48848
Jurs Wnsa 1
147.472
Jurs Wnsa 2
-91.8992
Jurs Wnsa 3
-8.4961
Jurs Wpsa 1
7.4142
Jurs Wpsa 3
0.19224
Num Pi Bonds
0
Tcm Name En
Yerbadetajo
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
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
0
Num H Donors
0
Admet Alog P98
4.473
Admet Ext Ppb
0.687628
Drug Likeness
0.584
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
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
3
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
15
Organic Count
15
Rad Of Gyration
3.36309
Shadow Xyfrac
0.71952
Shadow Xzfrac
0.82913
Shadow Yzfrac
0.77399
Strain Energy
38.91
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
247.979
Molecular Sasa
428.364
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6008
Shadow Ylength
6.66358
Shadow Zlength
3.60028
Admet Bbb Level
0
Isomeric Smiles
C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3
Molecular Savol
404.449
Molecule Weight
248.41
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.280965
Admet Solubility
-5.234
Canonical Smiles
C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3
Herb Alias Names
2,2':5',2''-Terthiophene1081-34-1alpha-Terthienylalpha-Terthiophene2,2',5',2''-Terthienyl2,5-dithiophen-2-ylthiopheneMFCD00012167.alpha.-Terthienyl2,2'-5',2''-Terthiophene2,2:5,2-Terthiophene
Minimized Energy
33.46
Molecular Volume
169.78
Molecular Weight
248.387
Num Macro Chains
0
Molecular Formula
C12H8S3
Molecular Formula
C12H8S3
Num Rotatable Bonds
2
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
15
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
2
Molecular Polar Sasa
145.095
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-6.412
Admet Ext Hepatotoxic
2.02668
Admet Unknown Alog P98
0
Molecular Surface Area
229.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
84.72
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.338
Admet Ext Ppb Applicability#Md
12.2316
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2455
Admet Ext Ppb Applicability#Mdpvalue
0.054746
Molecular Fractional Polar Surface Area
0.369
Admet Ext Hepatotoxic Applicability#Md
9.91685
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.013884
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.107313