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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26394
- Core Entity Id
- 32528
- Source Entity Count
- 1
- Preferred Name
- Methyl trans-5-(2-thienyl)-2-penten-4-yn-1-oate
- Name En
- Pubchem Id
- 5319788
- Smiles Canonical
- COC(=O)C=CC#CC1=CC=CS1
- Molecular Formula
- C10H8O2S
- Molecular Weight
- 192.2390
- Inchikey
- SNVGZHAZJJXTEG-XVNBXDOJSA-N
- Inchi
- InChI=1S/C10H8O2S/c1-12-10(11)7-3-2-5-9-6-4-8-13-9/h3-4,6-8H,1H3/b7-3+
- Isomeric Smiles
- COC(=O)/C=C/C#CC1=CC=CS1
- Cas Id
- Ob Score
- Mol Logp
- 1.8288
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3850
- Polar Surface Area
- 54.5400
- Molecular Volume
- 153.3200
- Alogp
- 2.6970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl trans-5-(2-thienyl)-2-penten-4-yn-1-oate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl trans-5-(2-thienyl)-2-penten-4-yn-1-oate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl trans-5-(2-thienyl)-2-penten-4-yn-1-oate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methyl trans-5-(2-thienyl)-2-penten-4-yn-1-oate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Penten-4-ylnoic acid, 5-(2-thienyl)-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Penten-4-ylnoic acid, 5-(2-thienyl)-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Penten-4-ynoic acid, 5-(2-thienyl)-, methyl ester, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Penten-4-ynoic acid, 5-(2-thienyl)-, methyl ester, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
90920-85-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
90920-85-7
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (E)-5-(2-thienyl)pent-2-en-4-ynoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (E)-5-(2-thienyl)pent-2-en-4-ynoate
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.
2-Penten-4-ylnoic acid, 5-(2-thienyl)-, methyl ester2-Penten-4-ynoic acid, 5-(2-thienyl)-, methyl ester, (2E)-90920-85-7methyl (E)-5-(2-thienyl)pent-2-en-4-ynoate洋蓍草YANG SHI CAOCommon Yarrow
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035445
Npass
NPC292971
Tcmid
14749
Pub Chem
5319788
Tcmbank
TCMBANKIN025510TCMBANKIN057881
Etcm Ingredient
Methyl trans-5-(2-thienyl)-2-penten-4-yn-1-oate
Itcmdb Generated
ITX-INGREDIENT-53C54E6E42A7ITX-INGREDIENT-6F5CB8BFB51F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.2389
Jx
2.40635
Jy
2.5109
Bic
0.75579
Cic
0.46153
Phi
3.96586
Sic
0.87527
Log D
2.697
Sc 0
13
Sc 1
13
Sc 2
15
Alog P
2.697
Chi 0
9.51866
Chi 1
6.32569
Chi 2
4.94835
In Ch I
InChI=1S/C10H8O2S/c1-12-10(11)7-3-2-5-9-6-4-8-13-9/h3-4,6-8H,1H3/b7-3+
Mol Wt
192.239
Pmi X
21.5391
Energy
48.49
Sc 3 C
2
Sc 3 P
16
Smiles
COC(=O)C=CC#CC1=CC=CS1
Zagreb
56
Chi 3 C
0.49279
Chi 3 P
3.73096
Chi V 0
7.92799
Chi V 1
4.502
Chi V 2
3.05082
Kappa 1
11.0769
Kappa 2
6.45333
Kappa 3
4.6875
Mol Log P
1.8288
Sc 3 Ch
0
Alog P Mr
55.301
Chi 3 Ch
0
Dipole X
-2.18031
Dipole Y
2.64807
Dipole Z
0.00045
Iac Mean
1.57235
In Ch Ikey
SNVGZHAZJJXTEG-XVNBXDOJSA-N
Is Chiral
0
Tcm Name
洋蓍草
Admet Bbb
0.194
Chi V 3 C
0.22488
Chi V 3 P
2.00577
Es Sum D O
10.598
Es Sum T N
0
E Adj Equ
114.009
E Adj Mag
147.207
Hba Count
2
Hbd Count
0
Iac Total
33.0194
Jurs Rasa
0.81945
Jurs Rncg
0.34649
Jurs Rncs
8.16765
Jurs Rpcg
0.6933
Jurs Rpcs
6.86545
Jurs Rpsa
0.18054
Jurs Sasa
403.795
Jurs Tasa
330.89
Jurs Tpsa
72.9045
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
59.5647
Shadow Xz
45.4661
Shadow Yz
16.086
Shadow Nu
4.2735
Tcm Name2
YANG SHI CAO
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/5868.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.43016
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
4.396
Es Sum T Ch
0
Es Sum Ts C
5.61
Kappa 1 Am
9.71598
Kappa 2 Am
5.30632
Kappa 3 Am
3.69884
Num Hdonors
0
Num Chains
2
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
5.801
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.981
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.769
Es Sum Dss C
-0.389
Es Sum S Ch3
1.332
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-179.658
Jurs Dpsa 3
35.9136
Jurs Fnsa 1
0.72246
Jurs Fnsa 2
-0.65874
Jurs Fnsa 3
-0.07202
Jurs Fpsa 1
0.27753
Jurs Fpsa 2
0.11436
Jurs Fpsa 3
0.01692
Jurs Pnsa 1
291.726
Jurs Pnsa 2
-265.992
Jurs Pnsa 3
-29.0787
Jurs Ppsa 1
112.068
Jurs Ppsa 3
6.83485
Jurs Wnsa 1
117.798
Jurs Wnsa 2
-107.406
Jurs Wnsa 3
-11.7418
Jurs Wpsa 1
45.2525
Jurs Wpsa 3
2.75987
Num Pi Bonds
0
Tcm Name En
Common Yarrow
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
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
2.469
Admet Ext Ppb
0.280226
Drug Likeness
0.385
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
2
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
3
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
5
Organic Count
13
Rad Of Gyration
3.82662
Shadow Xyfrac
0.65974
Shadow Xzfrac
0.82091
Shadow Yzfrac
0.7614
Strain Energy
36.23
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
192.025
Molecular Sasa
385.98
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3846
Shadow Ylength
5.86853
Shadow Zlength
3.6
Admet Bbb Level
1
Isomeric Smiles
COC(=O)/C=C/C#CC1=CC=CS1
Molecular Savol
350.137
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.56884
Admet Solubility
-2.789
Canonical Smiles
COC(=O)C=CC#CC1=CC=CS1
Herb Alias Names
methyl (E)-5-(2-thienyl)pent-2-en-4-ynoate90920-85-72-Penten-4-ylnoic acid, 5-(2-thienyl)-, methyl ester2-Penten-4-ynoic acid, 5-(2-thienyl)-, methyl ester, (2E)-
Minimized Energy
12.26
Molecular Weight
192.020
Molecular Volume
153.32
Molecular Weight
192.234
Num Macro Chains
0
Molecular Formula
C10H8O2S
Molecular Formula
C10H8O2S
Molecular Formula
C10H8O2S
Num Rotatable Bonds
1
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
92.3359
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.924
Admet Ext Hepatotoxic
-2.37042
Admet Unknown Alog P98
0
Molecular Surface Area
206.63
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
2
Molecular Polar Surface Area
54.54
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.239
Admet Ext Ppb Applicability#Md
11.6467
Fda Maximum Daily Dose (Fdamdd)
0.054
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.1114
Admet Ext Ppb Applicability#Mdpvalue
0.192933
Molecular Fractional Polar Surface Area
0.263
Admet Ext Hepatotoxic Applicability#Md
11.2572
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002314
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002649
Quantitative Estimate Of Drug Likeness（Qed）
0.385