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Herb: 8Ingredient: 1Links: 8
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26148
- Core Entity Id
- 32253
- Source Entity Count
- 1
- Preferred Name
- Methyl allyl sulfide
- Name En
- Pubchem Id
- 66282
- Smiles Canonical
- CSCC=C
- Molecular Formula
- C4H8S
- Molecular Weight
- 88.1750
- Inchikey
- NVLPQIPTCCLBEU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3
- Isomeric Smiles
- CSCC=C
- Cas Id
- 10152-76-8
- Ob Score
- 70.0890
- Mol Logp
- 1.5354
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4610
- Polar Surface Area
- 25.3000
- Molecular Volume
- 80.2600
- Alogp
- 1.4110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Allyl Sulfide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl allyl sulfide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl allyl sulfide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl allyl sulfide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Propene, 3-(methylthio)-
Role
alias
Source
TCMBank
Preferred
No
Name
1-Propene, 3-(methylthio)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Propene, 3-(methylthio)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
10152-76-8
Role
alias
Source
HERB_v2
Preferred
No
Name
10152-76-8
Role
alias
Source
TCMBank
Preferred
No
Name
10152-76-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(methylsulfanyl)prop-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(methylthio)-1-propene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(methylthio)-1-propene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(methylthio)prop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylsulfanylprop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
3-methylsulfanylprop-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
A34201_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl methyl sulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Allyl methyl sulfide
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl methyl sulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allyl methyl sulphide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allyl methyl sulphide
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl methyl sulphide
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 7066
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 233-422-0
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_003675
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfide, allyl methyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Sulfide, allyl methyl
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfide, allyl methyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC02015871
Role
alias
Source
TCMBank
Preferred
No
Name
methyl allyl sulfide
Role
alias
Source
TCMBank
Preferred
No
Name
大蒜;生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA SUAN;SHENG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garlic;Fresh Common Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Propene, 3-(methylthio)-10152-76-83-(methylsulfanyl)prop-1-ene3-(methylthio)-1-propene3-(methylthio)prop-1-ene3-methylsulfanylprop-1-eneA34201_ALDRICHAllyl methyl sulfideAllyl methyl sulphideCCRIS 7066EINECS 233-422-0NCIOpen2_003675Sulfide, allyl methylZINC02015871大蒜;生姜DA SUAN;SHENG JIANGGarlic;Fresh Common Ginger
Cross References
Trusted external identifiers retained for this final record.
Cas
10152-76-8
Herb
HBIN035084
Npass
NPC54199
Tcmid
14120
Tcmsp
MOL007619
Sym Map
SMIT01235
Pub Chem
66282
Tcmbank
TCMBANKIN003756TCMBANKIN051721
Itcmdb Generated
ITX-INGREDIENT-1A07D3235BD6
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.32192
Jx
2.28372
Jy
2.37174
Bic
0.99999
Cic
0
Phi
4.16362
Sic
0.99999
Log D
1.411
Sc 0
5
Sc 1
4
Sc 2
3
Type
Other ingredients
Alog P
1.411
Chi 0
4.12132
Chi 1
2.41421
Chi 2
1.35355
In Ch I
InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3
Mol Wt
88.175
Pmi X
2.88041
Cas Id
10152-76-8
Energy
-0.01
Sc 3 C
0
Sc 3 P
2
Smiles
CSCC=C
Zagreb
14
Chi 3 C
0
Chi 3 P
0.7071
Chi V 0
4.2163
Chi V 1
2.90726
Chi V 2
1.6547
Kappa 1
5
Kappa 2
4
Kappa 3
4
Mol Log P
1.5354
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
28.349
Chi 3 Ch
0
Dipole X
0.01806
Dipole Y
-0.07468
Dipole Z
0.00008
Iac Mean
1.2389
In Ch Ikey
NVLPQIPTCCLBEU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
70.08970.089022
Suppress
0
Tcm Name
大蒜;生姜
Chi V 3 C
0
Chi V 3 P
0.85355
Es Sum D O
0
Es Sum T N
0
E Adj Equ
15.2709
E Adj Mag
15.5098
Hba Count
0
Hbd Count
0
Iac Total
16.1057
Jurs Rasa
1
Jurs Rncg
0.4437
Jurs Rncs
19.2983
Jurs Rpcg
1
Jurs Rpcs
29.2247
Jurs Rpsa
0
Jurs Sasa
238.405
Jurs Tasa
238.405
Jurs Tpsa
0
Num Atoms
5
Num Bonds
4
Num Rings
0
Shadow Xy
28.1697
Shadow Xz
25.3052
Shadow Yz
12.0783
Shadow Nu
2.43633
Tcm Name2
DA SUAN;SHENG JIANG
V Adj Equ
22.6095
V Adj Mag
24
Mol2 Path
/TCM_database/2003_3d_all/5479.mol2
Reference
2, 6
Chi V 3 Ch
0
Dipole Mag
0.07683
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
5.09
Kappa 2 Am
4.09
Kappa 3 Am
4.09
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
3.529
Es Sum Dds N
0
Es Sum Ds Ch
1.893
Es Sum Dss C
0
Es Sum S Ch3
2.057
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-179.956
Jurs Dpsa 3
17.829
Jurs Fnsa 1
0.87741
Jurs Fnsa 2
-0.31869
Jurs Fnsa 3
-0.07346
Jurs Fpsa 1
0.12258
Jurs Fpsa 2
0.00132
Jurs Fpsa 3
0.00132
Jurs Pnsa 1
209.181
Jurs Pnsa 2
-75.9753
Jurs Pnsa 3
-17.5133
Jurs Ppsa 1
29.2247
Jurs Ppsa 3
0.31574
Jurs Wnsa 1
49.8698
Jurs Wnsa 2
-18.1129
Jurs Wnsa 3
-4.17526
Jurs Wpsa 1
6.96732
Jurs Wpsa 3
0.07527
Num Pi Bonds
0
Tcm Name En
Garlic;Fresh Common Ginger
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
1.069
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
1.412
Admet Ext Ppb
-6.05101
Drug Likeness
0.461
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
0
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
1
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
0
Organic Count
5
Rad Of Gyration
1.75889
Shadow Xyfrac
0.69696
Shadow Xzfrac
0.80143
Shadow Yzfrac
0.72807
Strain Energy
0.08
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
88.0347
Molecular Sasa
260.819
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.7708
Shadow Ylength
4.60817
Shadow Zlength
3.6
Admet Bbb Level
4
Isomeric Smiles
CSCC=C
Molecular Savol
232.937
Molecule Weight
88.19
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.85546
Admet Solubility
-1.255
Canonical Smiles
CSCC=C
Herb Alias Names
Allyl methyl sulfide10152-76-81-Propene, 3-(methylthio)-3-methylsulfanylprop-1-eneAllyl methyl sulphide3-(methylthio)-1-propene3-methylthio-1-propeneSulfide, allyl methyl3-(methylsulfanyl)prop-1-ene
Minimized Energy
-0.09
Molecular Volume
80.26
Molecular Weight
88.17
Molecule Formula
C4H8S
Num Macro Chains
0
Molecular Formula
C4H8S
Molecular Formula
C4H8S
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
5
Num Explicit Bonds
4
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
45.208
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.241
Admet Ext Hepatotoxic
-5.36521
Admet Unknown Alog P98
0
Molecular Surface Area
118.43
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
25.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.173
Admet Ext Ppb Applicability#Md
11.6823
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4379
Admet Ext Ppb Applicability#Mdpvalue
0.180806
Molecular Fractional Polar Surface Area
0.213
Admet Ext Hepatotoxic Applicability#Md
7.82689
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009501
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.925555