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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10485
- Core Entity Id
- 14815
- Source Entity Count
- 1
- Preferred Name
- .alpha.-t ohme deriv.
- Name En
- Pubchem Id
- 454740
- Smiles Canonical
- C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)CO
- Molecular Formula
- C13H10OS3
- Molecular Weight
- 278.4230
- Inchikey
- WAYZWWNNJZMQCQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H10OS3/c14-8-9-3-4-12(16-9)13-6-5-11(17-13)10-2-1-7-15-10/h1-7,14H,8H2
- Isomeric Smiles
- C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)CO
- Cas Id
- Ob Score
- 29.9737
- Mol Logp
- 4.6974
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7360
- Polar Surface Area
- 104.9500
- Molecular Volume
- 191.0500
- Alogp
- 4.4910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
.Alpha.-T Ohme Deriv.
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
.alpha.-T OHMe deriv.
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.alpha.-t ohme deriv.
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
.alpha.-t ohme deriv.
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
-Terthienylmethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
-Terthienylmethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
13059-93-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
13059-93-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2':5',2''-Terthien-5-ylmethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2':5',2''-Terthien-5-ylmethanol
Role
alias
Source
TCMBank
Preferred
No
Name
2,2':5',2''-Terthien-5-ylmethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxymethyl-2,2',2''-terthiophene
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxymethyl-2,2',2''-terthiophene
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxymethyl-alpha-terthienyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxymethyl-alpha-terthienyl
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxymethyl-2,2':5',2''-Terthiophene
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxymethyl-2,2':5',2''-Terthiophene
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS-005099
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL90170
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL90170
Role
alias
Source
itcmdb_public
Preferred
No
Name
[2,2'-Bithiophene]-5-methanol, 5'-(2-thienyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
[2,2'-Bithiophene]-5-methanol, 5'-(2-thienyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[2,2':5',2''-Terthiophene]-5-methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
[2,2':5',2''-Terthiophene]-5-methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methanol
Role
alias
Source
TCMBank
Preferred
No
Name
[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
[5-[5-(2-thienyl)-2-thienyl]-2-thienyl]methanol
Role
alias
Source
TCMBank
Preferred
No
Name
a-terthienylmethanol
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Terthienyl methanol
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Terthienylmethal
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Terthienylmethal
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Terthienylmethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Terthienylmethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
α-terthienyl methanol
Role
alias
Source
TCMBank
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
Aliases
Additional names normalized into the restored final schema.
-Terthienylmethanol13059-93-32,2':5',2''-Terthien-5-ylmethanol5-Hydroxymethyl-2,2',2''-terthiophene5-Hydroxymethyl-alpha-terthienyl5-hydroxymethyl-2,2':5',2''-TerthiopheneAIDS-005099CHEMBL90170[2,2'-Bithiophene]-5-methanol, 5'-(2-thienyl)-[2,2':5',2''-Terthiophene]-5-methanol[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methanol[5-[5-(2-thienyl)-2-thienyl]-2-thienyl]methanola-terthienylmethanolalpha-Terthienyl methanolalpha-Terthienylmethalalpha-Terthienylmethanolα-terthienyl methanol墨旱莲MO HAN LIANYerbadetajo
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015716HBIN015730HBIN017275
Npass
NPC173019
Tcmid
21003234172520336155
Tcmsp
MOL003392
Sym Map
SMIT01739SMIT05470SMIT17878
Tcm Id
6505
Pub Chem
454740
Tcmbank
TCMBANKIN058448TCMBANKIN026511
Etcm Ingredient
alpha-Terthienyl methanol
Itcmdb Generated
ITX-INGREDIENT-00460E925D45ITX-INGREDIENT-5D7C27CECA8E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.46924
Jx
1.87219
Jy
1.93124
Bic
0.52226
Cic
1.61822
Phi
3.11418
Sic
0.6041
Log D
4.491
Sc 0
17
Sc 1
19
Sc 2
26
Type
Other ingredients
Alog P
4.491
Chi 0
11.6649
Chi 1
8.3645
Chi 2
7.22515
In Ch I
InChI=1S/C13H10OS3/c14-8-9-3-4-12(16-9)13-6-5-11(17-13)10-2-1-7-15-10/h1-7,14H,8H2
Mol Wt
278.423
Pmi X
45.0459
Energy
73.72
Sc 3 C
5
Sc 3 P
35
Smiles
C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)CO
Zagreb
90
Chi 3 C
0.87079
Chi 3 P
6.40604
Chi V 0
11.37
Chi V 1
7.71545
Chi V 2
6.76506
Kappa 1
12.0554
Kappa 2
5.32544
Kappa 3
2.55999
Mol Log P
4.697400000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
79.253
Chi 3 Ch
0
Dipole X
-0.07559
Dipole Y
-0.30074
Dipole Z
-0.00026
Iac Mean
1.56674
In Ch Ikey
WAYZWWNNJZMQCQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.97367529.9736754129.974
Suppress
0
Tcm Name
墨旱莲
Admet Bbb
0.779
Chi V 3 C
0.9571
Chi V 3 P
5.84702
Es Sum D O
0
Es Sum T N
0
E Adj Equ
214.699
E Adj Mag
296.423
Hba Count
0
Hbd Count
1
Iac Total
42.3021
Jurs Rasa
0.88624
Jurs Rncg
0.39967
Jurs Rncs
19.7847
Jurs Rpcg
0.38417
Jurs Rpcs
14.8462
Jurs Rpsa
0.11375
Jurs Sasa
435.154
Jurs Tasa
385.652
Jurs Tpsa
49.5015
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
73.1678
Shadow Xz
47.0848
Shadow Yz
19.4459
Shadow Nu
4.37913
Tcm Name2
MO HAN LIAN
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/8259.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.31009
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
9.068
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.1676
Kappa 2 Am
4.7406
Kappa 3 Am
2.21422
Num Hdonors
1
Num Chains
3
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
14.729
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.167
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
-309.077
Jurs Dpsa 3
42.259
Jurs Fnsa 1
0.85513
Jurs Fnsa 2
-0.83673
Jurs Fnsa 3
-0.08917
Jurs Fpsa 1
0.14486
Jurs Fpsa 2
0.02805
Jurs Fpsa 3
0.00794
Jurs Pnsa 1
372.115
Jurs Pnsa 2
-364.104
Jurs Pnsa 3
-38.8006
Jurs Ppsa 1
63.0383
Jurs Ppsa 3
3.45842
Jurs Wnsa 1
161.927
Jurs Wnsa 2
-158.441
Jurs Wnsa 3
-16.8842
Jurs Wpsa 1
27.4314
Jurs Wpsa 3
1.50494
Num Pi Bonds
0
Tcm Name En
Yerbadetajo
Admet Psa 2 D
20.815
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.132
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
1
Admet Alog P98
4.083
Admet Ext Ppb
2.13672
Drug Likeness
0.736
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
15
Organic Count
17
Rad Of Gyration
3.84071
Shadow Xyfrac
0.66799
Shadow Xzfrac
0.82944
Shadow Yzfrac
0.77744
Strain Energy
39.76
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
277.989
Molecular Sasa
462.779
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7667
Shadow Ylength
6.94717
Shadow Zlength
3.6004
Admet Bbb Level
0
Isomeric Smiles
C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)CO
Molecular Savol
434.093
Molecule Weight
278.44
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.681164
Admet Solubility
-4.546
Canonical Smiles
C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)CO
Herb Alias Names
alpha-Terthienylmethanol13059-93-3[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methanol[2,2':5',2''-Terthiophene]-5-methanolalpha-Terthienylmethal2,2':5',2''-Terthien-5-ylmethanolCHEMBL90170-Terthienylmethanol5-Hydroxymethyl-2,2',2''-terthiophene5-Hydroxymethyl-alpha-terthienyl5-hydroxymethyl-2,2':5',2''-Terthiophene[2,2'-Bithiophene]-5-methanol, 5'-(2-thienyl)-
Minimized Energy
33.96
Molecular Weight
277.990
Molecular Volume
191.05
Molecular Weight
278.4 g/mol
Num Macro Chains
0
Molecular Formula
C13H10OS3
Molecular Formula
C13H10OS3
Molecular Formula
C13H10OS3
Num Rotatable Bonds
3
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
180.597
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-6.215
Admet Ext Hepatotoxic
1.77697
Admet Unknown Alog P98
0
Molecular Surface Area
260.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
104.95
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.39
Admet Ext Ppb Applicability#Md
11.3646
Fda Maximum Daily Dose (Fdamdd)
0.022
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.9157
Admet Ext Ppb Applicability#Mdpvalue
0.306251
Molecular Fractional Polar Surface Area
0.403
Admet Ext Hepatotoxic Applicability#Md
9.85812
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000372
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.120944
Quantitative Estimate Of Drug Likeness（Qed）
0.736