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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14593
- Core Entity Id
- 19385
- Source Entity Count
- 1
- Preferred Name
- Cis-1-(2-furyl)-4-(2-thienyl)-1-buten-3-yne
- Name En
- Pubchem Id
- 5317432
- Smiles Canonical
- C(#Cc1cccs1)/C=C\c1ccco1
- Molecular Formula
- C12H8OS
- Molecular Weight
- 200.2620
- Inchikey
- HAKDYPJVGUKNJQ-KTAJNNJTSA-N
- Inchi
- InChI=1S/C12H8OS/c1(5-11-6-3-9-13-11)2-7-12-8-4-10-14-12/h1,3-6,8-10H/b5-1-
- Isomeric Smiles
- C1=COC(=C1)/C=C\C#CC2=CC=CS2
- Cas Id
- Ob Score
- Mol Logp
- 3.4060
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6430
- Polar Surface Area
- 41.3800
- Molecular Volume
- 149.5400
- Alogp
- 3.7550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cis-1-(2-furyl)-4-(2-thienyl)-1-buten-3-yne
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-1-(2-furyl)-4-(2-thienyl)-1-buten-3-yne
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cis-1-(2-Furyl)-4-(2-thienyl)-1-buten-3-yne
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cis-1-(2-Furyl)-4-(2-thienyl)-1-buten-3-yne
Role
preferred
Source
ETCM_v2
Preferred
Yes
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.
洋蓍草YANG SHI CAOCommon Yarrow
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020740
Npass
NPC167551
Tcmid
8030
Pub Chem
5317432
Tcmbank
TCMBANKIN038225
Etcm Ingredient
cis-1-(2-Furyl)-4-(2-thienyl)-1-buten-3-yne
Itcmdb Generated
ITX-INGREDIENT-AEEEEA363706
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52164
Jx
1.94695
Jy
2.00528
Bic
0.55744
Cic
1.28571
Phi
2.84628
Sic
0.6623
Log D
3.755
Sc 0
14
Sc 1
15
Sc 2
18
Alog P
3.755
Chi 0
9.63998
Chi 1
6.94949
Chi 2
5.58542
In Ch I
InChI=1S/C12H8OS/c1(5-11-6-3-9-13-11)2-7-12-8-4-10-14-12/h1,3-6,8-10H/b5-1-
Mol Wt
200.262
Pmi X
50.7696
Energy
57.01
Sc 3 C
2
Sc 3 P
21
Smiles
c1(oc([H])c([H])c1[H])\C([H])=C([H])/C#Cc2sc([H])c([H])c2[H]
Zagreb
66
Chi 3 C
0.40824
Chi 3 P
4.42423
Chi V 0
8.25179
Chi V 1
5.08067
Chi V 2
3.54308
Kappa 1
10.5155
Kappa 2
5.77777
Kappa 3
3.59183
Mol Log P
3.406000000000001
Sc 3 Ch
0
Alog P Mr
61.301
Chi 3 Ch
0
Dipole X
-1.34224
Dipole Y
0.20917
Dipole Z
0.00017
Iac Mean
1.41308
In Ch Ikey
HAKDYPJVGUKNJQ-KTAJNNJTSA-N
Is Chiral
0
Tcm Name
洋蓍草
Admet Bbb
0.738
Chi V 3 C
0.24481
Chi V 3 P
2.37595
Es Sum D O
0
Es Sum T N
0
E Adj Equ
142.72
E Adj Mag
186.117
Hba Count
1
Hbd Count
0
Iac Total
31.0879
Jurs Rasa
0.985
Jurs Rncg
0.42733
Jurs Rncs
2.47251
Jurs Rpcg
0.43163
Jurs Rpcs
3.12755
Jurs Rpsa
0.01499
Jurs Sasa
385.769
Jurs Tasa
379.983
Jurs Tpsa
5.78589
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
60.1534
Shadow Xz
36.4218
Shadow Yz
21.3653
Shadow Nu
3.41295
Tcm Name2
YANG SHI CAO
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/3183.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.35843
Es Sum Aa N
0
Es Sum Aa O
5.118
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
5.973
Kappa 1 Am
8.85972
Kappa 2 Am
4.49765
Kappa 3 Am
2.63827
Num Hdonors
0
Num Chains
1
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
11.394
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.902
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.638
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
-282.396
Jurs Dpsa 3
18.4761
Jurs Fnsa 1
0.86601
Jurs Fnsa 2
-0.6446
Jurs Fnsa 3
-0.04083
Jurs Fpsa 1
0.13398
Jurs Fpsa 2
0.02542
Jurs Fpsa 3
0.00706
Jurs Pnsa 1
334.083
Jurs Pnsa 2
-248.664
Jurs Pnsa 3
-15.7506
Jurs Ppsa 1
51.6866
Jurs Ppsa 3
2.72546
Jurs Wnsa 1
128.879
Jurs Wnsa 2
-95.9269
Jurs Wnsa 3
-6.07611
Jurs Wpsa 1
19.9391
Jurs Wpsa 3
1.0514
Num Pi Bonds
0
Tcm Name En
Common Yarrow
Admet Psa 2 D
12.554
Es Count Aa N
0
Es Count Aa O
1
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
1
Num H Donors
0
Admet Alog P98
3.527
Admet Ext Ppb
-2.87789
Drug Likeness
0.643
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
2.96812
Shadow Xyfrac
0.64898
Shadow Xzfrac
0.82342
Shadow Yzfrac
0.7867
Strain Energy
26.6
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
200.03
Molecular Sasa
401.397
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2866
Shadow Ylength
7.54388
Shadow Zlength
3.6
Admet Bbb Level
0
Isomeric Smiles
C1=COC(=C1)/C=C\C#CC2=CC=CS2
Molecular Savol
365.254
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.21992
Admet Solubility
-4.001
Canonical Smiles
C1=COC(=C1)C=CC#CC2=CC=CS2
Minimized Energy
30.41
Molecular Weight
200.030
Molecular Volume
149.54
Molecular Weight
200.256
Num Macro Chains
0
Molecular Formula
C12H8OS
Molecular Formula
C12H8OS
Molecular Formula
C12H8OS
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
76.2048
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.115
Admet Ext Hepatotoxic
-1.07812
Admet Unknown Alog P98
0
Molecular Surface Area
206.17
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
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
41.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.189
Admet Ext Ppb Applicability#Md
12.5517
Fda Maximum Daily Dose (Fdamdd)
0.373
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7591
Admet Ext Ppb Applicability#Mdpvalue
0.023079
Molecular Fractional Polar Surface Area
0.2
Admet Ext Hepatotoxic Applicability#Md
11.9396
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000536
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000207
Quantitative Estimate Of Drug Likeness（Qed）
0.643