ITCMDBv1
IngredientID 26147

Methylallyl disulphide

C4H8S2

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26147
Core Entity Id
32252
Source Entity Count
1
Preferred Name
Methylallyl disulphide
Name En
Pubchem Id
62434
Smiles Canonical
CSSCC=C
Molecular Formula
C4H8S2
Molecular Weight
120.2420
Inchikey
XNZOTQPMYMCTBZ-UHFFFAOYSA-N
Inchi
InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3
Isomeric Smiles
CSSCC=C
Cas Id
2179-58-0
Ob Score
73.6428
Mol Logp
2.1836
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
3
Drug Likeness
0.3180
Polar Surface Area
50.6000
Molecular Volume
99.1200
Alogp
2.0020

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Methylallyl Disulphide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methylallyl disulphide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylallyl disulphide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2179-58-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2179-58-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(Methyldisulfanyl)-1-propene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(Methyldisulfanyl)-1-propene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(methyldisulfanyl)prop-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(methyldisulfanyl)prop-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5-dithia-1-hexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-dithia-1-hexene
Role
alias
Source
HERB_v2
Preferred
No
Name
ALLYL METHYL DISULFIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
ALLYL METHYL DISULFIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allyl methyl disulphide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allyl methyl disulphide
Role
alias
Source
HERB_v2
Preferred
No
Name
Disulfide, methyl 2-propenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Disulfide, methyl 2-propenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 2-propenyl disulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 2-propenyl disulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl allyl disulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl allyl disulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Allyl Methyl Disulfide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
allyl methyl disulfide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
薤白
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Allium chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIE BAI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
Methyl Allyl Disulfide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
大蒜;韭菜;茖葱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA SUAN;JIU CAI;GE CONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garlic;Tuber Onion ;Longroot Onion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-propenylmethyldisulfide
Role
alias
Source
TCMBank
Preferred
No
Name
3-(Methyldisulfanyl)-1-propene #
Role
alias
Source
TCMBank
Preferred
No
Name
3-(methyldithio)prop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
3-methyldisulfanylprop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
A815666
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1X45
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209fo8
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006344179
Role
alias
Source
TCMBank
Preferred
No
Name
AN-20745
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-24582
Role
alias
Source
TCMBank
Preferred
No
Name
C-51301
Role
alias
Source
TCMBank
Preferred
No
Name
C08383
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3266
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6854
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-24089
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1A2269
Role
alias
Source
TCMBank
Preferred
No
Name
DB-003718
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60176199
Role
alias
Source
TCMBank
Preferred
No
Name
Disulfide, allyl methyl
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 218-549-1
Role
alias
Source
TCMBank
Preferred
No
Name
FCH920344
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 3127
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3127
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0634100
Role
alias
Source
TCMBank
Preferred
No
Name
I09-0164
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp004431
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00040023
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-006-114-066
Role
alias
Source
TCMBank
Preferred
No
Name
OXW45UTR7B
Role
alias
Source
TCMBank
Preferred
No
Name
RT-001243
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL548935
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL9535067
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0085284
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-OXW45UTR7B
Role
alias
Source
TCMBank
Preferred
No
Name
XNZOTQPMYMCTBZ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1531088
Role
alias
Source
TCMBank
Preferred
No
Name
methylallyl disulphide
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2179-58-03-(Methyldisulfanyl)-1-propene3-(methyldisulfanyl)prop-1-ene4,5-dithia-1-hexeneALLYL METHYL DISULFIDEAllyl methyl disulphideDisulfide, methyl 2-propenylMethyl 2-propenyl disulfideMethyl allyl disulfide薤白Allium chinenseXIE BAI5.理气药(22-22)qi-regulating medicinal大蒜;韭菜;茖葱DA SUAN;JIU CAI;GE CONGGarlic;Tuber Onion ;Longroot Onion2-propenylmethyldisulfide3-(Methyldisulfanyl)-1-propene #3-(methyldithio)prop-1-ene3-methyldisulfanylprop-1-eneA815666AC1L1X45ACMC-209fo8AKOS006344179AN-20745ANW-24582C-51301C08383CCRIS 3266CHEBI:6854CJ-24089CTK1A2269DB-003718DTXSID60176199Disulfide, allyl methylEINECS 218-549-1FCH920344FEMA 3127FEMA No. 3127FT-0634100I09-0164Jsp004431MFCD00040023MolPort-006-114-066OXW45UTR7BRT-001243SCHEMBL548935SCHEMBL9535067TRA0085284UNII-OXW45UTR7BXNZOTQPMYMCTBZ-UHFFFAOYSA-NZINC1531088

Cross References

Trusted external identifiers retained for this final record.

Cas
2179-58-0
Herb
HBIN035083HBIN035082
Npass
NPC174406
Tcmid
1411933383
Tcmsp
MOL007643
Sym Map
SMIT09036SMIT16530SMIT22264
Pub Chem
62434
Tcmbank
TCMBANKIN005602TCMBANKIN051720TCMBANKIN061944
Etcm Ingredient
allyl methyl disulfide
Itcmdb Generated
ITX-INGREDIENT-6FE9BAA289F0ITX-INGREDIENT-72432F38A916ITX-INGREDIENT-9AD6BFEEBE5AITX-INGREDIENT-C87E9A027F56

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.58496
Jx
2.28819
Jy
2.43653
Bic
1
Cic
-1e-05
Phi
5.83893
Sic
1
Log D
2.002
Sc 0
6
Sc 1
5
Sc 2
4
Type
Other ingredients
Alog P
2.002
Chi 0
4.82842
Chi 1
2.91421
Chi 2
1.7071
In Ch I
InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3
Mol Wt
120.242
Pmi X
5.08697
Cas Id
2179-58-0
Energy
0.14
Sc 3 C
0
Sc 3 P
3
Smiles
S(C([H])([H])[H])SC([H])([H])C([H])=C([H])[H]
Zagreb
18
37 Flag
37
Chi 3 C
0
Chi 3 P
0.9571
Chi V 0
5.44105
Chi V 1
4.40726
Chi V 2
3.34933
C Count
4
Kappa 1
6
Kappa 2
5
Kappa 3
5.33333
Mol Log P
2.1836
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
2
Version
v1,v2
Alog P Mr
36.143
Chi 3 Ch
0
Dipole X
0.06467
Dipole Y
0.09879
Dipole Z
-4e-05
Iac Mean
1.37878
In Ch Ikey
XNZOTQPMYMCTBZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
73.6427503873.643
Suppress
0
Tcm Name
薤白
Admet Bbb
0.465
Chi V 3 C
0
Chi V 3 P
2.02658
Es Sum D O
0
Es Sum T N
0
E Adj Equ
22.6095
E Adj Mag
24
Hba Count
0
Hbd Count
0
Iac Total
19.303
Jurs Rasa
1
Jurs Rncg
0.27
Jurs Rncs
18.3905
Jurs Rpcg
1
Jurs Rpcs
29.7077
Jurs Rpsa
0
Jurs Sasa
275.255
Jurs Tasa
275.255
Jurs Tpsa
0
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
34.9478
Shadow Xz
30.7517
Shadow Yz
12.5846
Shadow Nu
2.91037
Tcm Name2
Allium chinense
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/5.理气药(22-22)/薤白/structure/Allium chinense/allyl methyl disulfide.mol2
Reference
2, 6, 1684, 1844
Chi V 3 Ch
0
Dipole Mag
0.11808
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
6.43999
Kappa 2 Am
5.44
Kappa 3 Am
5.73069
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
3.564
Es Sum Dds N
0
Es Sum Ds Ch
1.903
Es Sum Dss C
0
Es Sum S Ch3
2.063
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-215.84
Jurs Dpsa 3
18.0009
Jurs Fnsa 1
0.89207
Jurs Fnsa 2
-0.33768
Jurs Fnsa 3
-0.06308
Jurs Fpsa 1
0.10792
Jurs Fpsa 2
0.00231
Jurs Fpsa 3
0.00231
Jurs Pnsa 1
245.548
Jurs Pnsa 2
-92.9476
Jurs Pnsa 3
-17.3628
Jurs Ppsa 1
29.7077
Jurs Ppsa 3
0.63809
Jurs Wnsa 1
67.5883
Jurs Wnsa 2
-25.5843
Jurs Wnsa 3
-4.7792
Jurs Wpsa 1
8.17721
Jurs Wpsa 3
0.17564
Num Pi Bonds
0
Tcm Name En
XIE BAI
Level1 Name
5.理气药(22-22)
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
1.056
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
2.002
Admet Ext Ppb
-5.43468
Drug Likeness
0.318
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
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
2.29865
Shadow Xyfrac
0.69889
Shadow Xzfrac
0.81529
Shadow Yzfrac
0.73245
Strain Energy
0.24
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
120.007
Molecular Sasa
291.482
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4774
Shadow Ylength
4.77258
Shadow Zlength
3.6
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CSSCC=C
Molecular Savol
266.098
Molecule Weight
120.26
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.62141
Admet Solubility
-1.758
Canonical Smiles
CSSCC=C
Herb Alias Names
ALLYL METHYL DISULFIDE2179-58-0Methyl allyl disulfide3-(methyldisulfanyl)prop-1-eneAllyl methyl disulphideDisulfide, methyl 2-propenylMethyl 2-propenyl disulfide4,5-dithia-1-hexene3-(Methyldisulfanyl)-1-propene
Minimized Energy
-0.1
Molecular Weight
120.010
Molecular Volume
99.12
Molecular Weight
120.236
Num Macro Chains
0
Molecular Formula
C4H8S2
Molecular Formula
C4H8S2
Molecular Formula
C4H8S2
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
73.7647
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.695
Admet Ext Hepatotoxic
-5.14042
Admet Unknown Alog P98
0
Molecular Surface Area
143.73
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
50.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.253
Admet Ext Ppb Applicability#Md
8.62501
Fda Maximum Daily Dose (Fdamdd)
0.061
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.1327
Admet Ext Ppb Applicability#Mdpvalue
0.999464
Molecular Fractional Polar Surface Area
0.352
Admet Ext Hepatotoxic Applicability#Md
8.01576
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.017245
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.882037
Quantitative Estimate Of Drug Likeness（Qed）
0.318