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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16210
- Core Entity Id
- 21187
- Source Entity Count
- 1
- Preferred Name
- Dats
- Name En
- Pubchem Id
- 75552
- Smiles Canonical
- C=CCSSSSCC=C
- Molecular Formula
- C6H10S4
- Molecular Weight
- 210.4140
- Inchikey
- RMKCQUWJDRTEHE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2
- Isomeric Smiles
- C=CCSSSSCC=C
- Cas Id
- 2444-49-7
- Ob Score
- 49.4220
- Mol Logp
- 4.0362
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3530
- Polar Surface Area
- 101.2000
- Molecular Volume
- 154.0000
- Alogp
- 3.8000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dats
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dats
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dats
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2444-49-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2444-49-7
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(prop-2-enyltetrasulfanyl)prop-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(prop-2-enyltetrasulfanyl)prop-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
BIS(PROP-2-EN-1-YL)TETRASULFANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
BIS(PROP-2-EN-1-YL)TETRASULFANE
Role
alias
Source
HERB_v2
Preferred
No
Name
Di-2-propenyl tetrasulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Di-2-propenyl tetrasulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dially tetrasulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Dially tetrasulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diallyl tetrasulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Diallyl tetrasulphide
Role
alias
Source
HERB_v2
Preferred
No
Name
Diallyl tetrasulphide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diallyltetrasulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrasulfide, di-2-propenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrasulfide, di-2-propenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
WRP12IW1D7
Role
alias
Source
HERB_v2
Preferred
No
Name
WRP12IW1D7
Role
alias
Source
itcmdb_public
Preferred
No
Name
diallyl tetrasulfide;DATS
Role
preferred
Source
TCMBank
Preferred
Yes
Name
DATS
Role
alias
Source
TCMBank
Preferred
No
Name
bis-2-propenyl tetrasulfide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Diallyl Tetrasulfide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
大蒜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA SUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garlic
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2444-49-73-(prop-2-enyltetrasulfanyl)prop-1-eneBIS(PROP-2-EN-1-YL)TETRASULFANEDi-2-propenyl tetrasulfideDially tetrasulfideDiallyl tetrasulfideDiallyl tetrasulphideDiallyltetrasulfideTetrasulfide, di-2-propenylWRP12IW1D7diallyl tetrasulfide;DATSbis-2-propenyl tetrasulfide大蒜DA SUANGarlic
Cross References
Trusted external identifiers retained for this final record.
Cas
2444-49-7
Herb
HBIN022714HBIN023560
Npass
NPC85637
Tcmid
5348
Tcmsp
MOL008359
Sym Map
SMIT09665SMIT15015
Pub Chem
75552
Tcmbank
TCMBANKIN058054TCMBANKIN024558TCMBANKIN051718
Etcm Ingredient
bis-2-propenyl tetrasulfide
Itcmdb Generated
ITX-INGREDIENT-70EB9FA174DBITX-INGREDIENT-E516EDB5D126ITX-INGREDIENT-9F07D16F6FB2
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.92192
Jx
2.48912
Jy
2.6907
Bic
0.55556
Cic
1.4
Phi
10.7494
Sic
0.57855
Log D
3.8
Sc 0
10
Sc 1
9
Sc 2
8
Type
Other ingredients
Alog P
3.8
Chi 0
7.65685
Chi 1
4.91421
Chi 2
3.12132
In Ch I
InChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2
Mol Wt
210.414
Pmi X
9.24336
Cas Id
2444-49-7
Energy
0.38
Sc 3 C
0
Sc 3 P
7
Smiles
C=CCSSSSCC=C
Zagreb
34
37 Flag
37
Chi 3 C
0
Chi 3 P
1.9571
Chi V 0
8.8821
Chi V 1
7.86504
Chi V 2
7.3729
C Count
6
Kappa 1
10
Kappa 2
9
Kappa 3
9.14285
Mol Log P
4.036200000000002
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
4
Version
v1,v2
Alog P Mr
60.892
Chi 3 Ch
0
Dipole X
1e-05
Dipole Y
0
Dipole Z
-3e-05
Iac Mean
1.48547
In Ch Ikey
RMKCQUWJDRTEHE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
49.42196449.422
Suppress
0
Tcm Name
大蒜
Admet Bbb
1.021
Chi V 3 C
0
Chi V 3 P
6.77992
Es Sum D O
0
Es Sum T N
0
E Adj Equ
58.0739
E Adj Mag
64
Hba Count
0
Hbd Count
0
Iac Total
29.7095
Jurs Rasa
1
Jurs Rncg
0.18671
Jurs Rncs
12.6722
Jurs Rpcg
0.5
Jurs Rpcs
15.0954
Jurs Rpsa
0
Jurs Sasa
400.713
Jurs Tasa
400.713
Jurs Tpsa
0
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
57.2914
Shadow Xz
49.4605
Shadow Yz
12.8363
Shadow Nu
4.53157
Tcm Name2
DA SUAN
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/20.解毒杀虫燥湿止痒药(8-8)/大蒜/structure/3D/bis-2-propenyl tetrasulfide.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
3e-05
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
10.88
Kappa 2 Am
9.88
Kappa 3 Am
10.0069
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
7.256
Es Sum Dds N
0
Es Sum Ds Ch
3.826
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
-282.849
Jurs Dpsa 3
26.4643
Jurs Fnsa 1
0.85293
Jurs Fnsa 2
-0.46689
Jurs Fnsa 3
-0.06276
Jurs Fpsa 1
0.14706
Jurs Fpsa 2
0.00656
Jurs Fpsa 3
0.00328
Jurs Pnsa 1
341.781
Jurs Pnsa 2
-187.088
Jurs Pnsa 3
-25.1481
Jurs Ppsa 1
58.9324
Jurs Ppsa 3
1.31623
Jurs Wnsa 1
136.956
Jurs Wnsa 2
-74.9686
Jurs Wnsa 3
-10.0772
Jurs Wpsa 1
23.615
Jurs Wpsa 3
0.52743
Num Pi Bonds
0
Tcm Name En
Allium sativum
Level1 Name
20.解毒杀虫燥湿止痒药(8-8)
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
2.04
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
3.8
Admet Ext Ppb
-3.32322
Drug Likeness
0.353
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
2
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
4.23798
Shadow Xyfrac
0.7278
Shadow Xzfrac
0.8421
Shadow Yzfrac
0.73894
Strain Energy
0.56
Es Count Ss Ch2
2
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
209.967
Molecular Sasa
394.941
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.3144
Shadow Ylength
4.82506
Shadow Zlength
3.60015
Level1 Name En
parasites destroying
Admet Bbb Level
0
Isomeric Smiles
C=CCSSSSCC=C
Molecular Savol
370.148
Molecule Weight
210.44
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.015929
Admet Solubility
-3.242
Canonical Smiles
C=CCSSSSCC=C
Herb Alias Names
Diallyl tetrasulfideDiallyl tetrasulphide2444-49-7Tetrasulfide, di-2-propenyl3-(prop-2-enyltetrasulfanyl)prop-1-eneDially tetrasulfideDi-2-propenyl tetrasulfideWRP12IW1D7BIS(PROP-2-EN-1-YL)TETRASULFANEDiallyltetrasulfide
Minimized Energy
-0.18
Molecular Weight
209.970
Molecular Volume
154
Molecular Weight
210.4 g/mol
Molecule Formula
C6H10S4
Num Macro Chains
0
Molecular Formula
C6H10S4
Molecular Formula
C6H10S4
Molecular Formula
C6H10S4
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
130.878
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.508
Admet Ext Hepatotoxic
-3.32198
Admet Unknown Alog P98
0
Molecular Surface Area
222.46
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
0
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
101.2
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.331
Admet Ext Ppb Applicability#Md
10.2558
Fda Maximum Daily Dose (Fdamdd)
0.068
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.3175
Admet Ext Ppb Applicability#Mdpvalue
0.831192
Molecular Fractional Polar Surface Area
0.454
Admet Ext Hepatotoxic Applicability#Md
9.06266
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000142
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.425625
Quantitative Estimate Of Drug Likeness（Qed）
0.353