ITCMDBv1
IngredientID 25988

Methylallyl trisulfide

C4H8S3

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Herb: 6Ingredient: 1Reference: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25988
Core Entity Id
32079
Source Entity Count
1
Preferred Name
Methylallyl trisulfide
Name En
Pubchem Id
5352690
Smiles Canonical
CC=CSSSC
Molecular Formula
C4H8S3
Molecular Weight
152.3090
Inchikey
JGMPRNFEEAJLAJ-UHFFFAOYSA-N
Inchi
InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3-4H,1-2H3/b4-3+
Isomeric Smiles
C/C=C/SSSC
Cas Id
34135-85-8
Ob Score
16.8275
Mol Logp
2.8318
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
3
Drug Likeness
0.3450
Polar Surface Area
75.9000
Molecular Volume
117.9900
Alogp
2.5930

Names

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

Name
Methyl 1-Propenyl Trisulfide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl 1-propenyl trisulfide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl 1-propenyl trisulfide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl 1-propenyl trisulfide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl 1-propenyl trisulfide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl allyl trisulfide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methylallyl Trisulfide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methylallyl trisulfide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylallyl trisulfide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
薤白;茖葱;大蒜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIE BAI;GE CONG;DA SUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longstamen Onion ;Longroot Onion ;GarIic
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-1-(methylthio)disulfanylprop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1-methylsulfanyldisulfanylprop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
1-Allyl-3-methyltrisulfane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Allyl-3-methyltrisulfane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(methyltrisulfanyl)prop-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(methyltrisulfanyl)prop-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
33368-80-8
Role
alias
Source
HERB_v2
Preferred
No
Name
33368-80-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
34135-85-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
34135-85-8
Role
alias
Source
HERB_v2
Preferred
No
Name
ALLYL METHYL TRISULFIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALLYL METHYL TRISULFIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Allyl methyl trisulphide
Role
alias
Source
HERB_v2
Preferred
No
Name
Allyl methyl trisulphide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 1-propenyl trisulfide, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 2-propenyl trisulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 2-propenyl trisulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl allyl trisulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl allyl trisulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl trans-propenyl trisulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl trans-propenyl trisulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl-1-propenyl trisulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl-1-propenyl trisulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylpropenyl trisulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylpropenyl trisulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
TRISULFIDE METHYL 1-PROPENYL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trisulfide, allyl methyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Trisulfide, allyl methyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trisulfide, methyl 1-propenyl
Role
alias
Source
TCMBank
Preferred
No
Name
Trisulfide, methyl 1-propenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Trisulfide, methyl 2-propenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Trisulfide, methyl 2-propenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
WPRUFZZPIFLBDG-ONEGZZNKSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
WPRUFZZPIFLBDG-ONEGZZNKSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
[[(E)-prop-1-enyl]thio]disulfanylmethane
Role
alias
Source
TCMBank
Preferred
No
Name
methyl trans-1-propenyl trisulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl trans-1-propenyl trisulfide
Role
alias
Source
TCMBank
Preferred
No
Name
methyl trans-1-propenyl trisulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl trans-1-propenyl trisulphide
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl trans-1-propenyl trisulphide
Role
alias
Source
itcmdb_public
Preferred
No
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

Aliases

Additional names normalized into the restored final schema.

Methyl 1-Propenyl TrisulfideMethyl allyl trisulfide薤白;茖葱;大蒜XIE BAI;GE CONG;DA SUANLongstamen Onion ;Longroot Onion ;GarIic(E)-1-(methylthio)disulfanylprop-1-ene(E)-1-methylsulfanyldisulfanylprop-1-ene1-Allyl-3-methyltrisulfane3-(methyltrisulfanyl)prop-1-ene33368-80-834135-85-8ALLYL METHYL TRISULFIDEAllyl methyl trisulphideMethyl 1-propenyl trisulfide, (E)-Methyl 2-propenyl trisulfideMethyl trans-propenyl trisulfideMethyl-1-propenyl trisulfideMethylpropenyl trisulfideTRISULFIDE METHYL 1-PROPENYLTrisulfide, allyl methylTrisulfide, methyl 1-propenylTrisulfide, methyl 2-propenylWPRUFZZPIFLBDG-ONEGZZNKSA-N[[(E)-prop-1-enyl]thio]disulfanylmethanemethyl trans-1-propenyl trisulfidemethyl trans-1-propenyl trisulphide薤白Allium chinenseXIE BAI5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
34135-85-8
Herb
HBIN034899HBIN035087
Npass
NPC196733NPC88930
Tcmid
2572331580952
Tcmsp
MOL007645MOL008363
Sym Map
SMIT09038SMIT09668SMIT14249SMIT18956SMIT19352
Tcm Id
18492
Pub Chem
535269061926
Tcmbank
TCMBANKIN023123TCMBANKIN051389TCMBANKIN007407
Etcm Ingredient
Methyl 1-propenyl trisulfidemethyl trans-1-propenyl trisulfide
Itcmdb Generated
ITX-INGREDIENT-75137E9F4FCFITX-INGREDIENT-9BEA43ABFB2FITX-INGREDIENT-3AF94DEE485FITX-INGREDIENT-D77D015E57DC

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.52164
Jx
2.29769
Jy
2.49068
Bic
0.89822
Cic
0.28571
Phi
7.55629
Sic
0.89822
Log D
2.593
Sc 0
7
Sc 1
6
Sc 2
5
Type
Other ingredients
Alog P
2.593
Chi 0
5.53553
Chi 1
3.41421
Chi 2
2.06066
In Ch I
InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3-4H,1-2H3/b4-3+InChI=1S/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3
Mol Wt
152.309
Pmi X
7.00018
Cas Id
34135-85-8
Energy
0.29
Sc 3 C
0
Sc 3 P
4
Smiles
CC=CSSSCS(C([H])([H])[H])SSC([H])([H])C([H])=C([H])[H]
Zagreb
22
37 Flag
37
Chi 3 C
0
Chi 3 P
1.2071
Chi V 0
6.66579
Chi V 1
5.90726
Chi V 2
5.18645
C Count
4
Kappa 1
7
Kappa 2
6
Kappa 3
6
Mol Log P
2.8318000000000013.179400000000002
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
3
Version
v1,v2
Alog P Mr
43.936
Chi 3 Ch
0
Dipole X
0.16373
Dipole Y
-0.14615
Dipole Z
0.00014
Iac Mean
1.45656
In Ch Ikey
JGMPRNFEEAJLAJ-UHFFFAOYSA-NWPRUFZZPIFLBDG-ONEGZZNKSA-N
Is Chiral
0
Ob Score
16.8275155316.82751616.82823.2038473623.204
Suppress
0
Tcm Name
薤白;茖葱;大蒜
Admet Bbb
0.647
Chi V 3 C
0
Chi V 3 P
4.10208
Es Sum D O
0
Es Sum T N
0
E Adj Equ
30.6866
E Adj Mag
33.2193
Hba Count
0
Hbd Count
0
Iac Total
21.8485
Jurs Rasa
1
Jurs Rncg
0.26931
Jurs Rncs
18.018
Jurs Rpcg
1
Jurs Rpcs
28.9831
Jurs Rpsa
0
Jurs Sasa
313.345
Jurs Tasa
313.345
Jurs Tpsa
0
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
41.6651
Shadow Xz
36.3142
Shadow Yz
12.8384
Shadow Nu
3.38627
Tcm Name2
XIE BAI;GE CONG;DA SUAN
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/5482.mol2
Reference
6, 1391, 1471
Chi V 3 Ch
0
Dipole Mag
0.21946
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
7.78999
Kappa 2 Am
6.78999
Kappa 3 Am
6.79
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
3.589
Es Sum Dds N
0
Es Sum Ds Ch
1.91
Es Sum Dss C
0
Es Sum S Ch3
2.07
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-255.378
Jurs Dpsa 3
17.9275
Jurs Fnsa 1
0.9075
Jurs Fnsa 2
-0.34441
Jurs Fnsa 3
-0.05516
Jurs Fpsa 1
0.09249
Jurs Fpsa 2
0.00206
Jurs Fpsa 3
0.00206
Jurs Pnsa 1
284.362
Jurs Pnsa 2
-107.916
Jurs Pnsa 3
-17.281
Jurs Ppsa 1
28.9831
Jurs Ppsa 3
0.64653
Jurs Wnsa 1
89.1032
Jurs Wnsa 2
-33.815
Jurs Wnsa 3
-5.41492
Jurs Wpsa 1
9.08171
Jurs Wpsa 3
0.20258
Num Pi Bonds
0
Tcm Name En
Longstamen Onion ;Longroot Onion ;GarIic
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
1.047
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
2.593
Admet Ext Ppb
-4.77889
Drug Likeness
0.3450.45
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
3
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
2.84298
Shadow Xyfrac
0.70819
Shadow Xzfrac
0.82743
Shadow Yzfrac
0.73894
Strain Energy
0.4
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
151.979
Molecular Sasa
322.146
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1908
Shadow Ylength
4.82599
Shadow Zlength
3.60005
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
C/C=C/SSSCCSSSCC=C
Molecular Savol
299.258
Molecule Weight
152.33
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.84324
Admet Solubility
-2.258
Canonical Smiles
CC=CSSSCCSSSCC=C
Herb Alias Names
methyl trans-1-propenyl trisulfideMethyl-1-propenyl trisulfide33368-80-8Trisulfide, methyl 1-propenylTRISULFIDE METHYL 1-PROPENYLMethylpropenyl trisulfideMethyl trans-propenyl trisulfideWPRUFZZPIFLBDG-ONEGZZNKSA-Nmethyl trans-1-propenyl trisulphide
Minimized Energy
-0.11
Molecular Weight
151.980
Molecular Volume
117.99
Molecular Weight
152.3152.301
Num Macro Chains
0
Molecular Formula
C4H8S3
Molecular Formula
C4H8S3
Molecular Formula
C4H8S3
Num Rotatable Bonds
34
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
102.321
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.152
Admet Ext Hepatotoxic
-5.46043
Admet Unknown Alog P98
0
Molecular Surface Area
169.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
75.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.317
Admet Ext Ppb Applicability#Md
9.24837
Fda Maximum Daily Dose (Fdamdd)
0.095
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4686
Admet Ext Ppb Applicability#Mdpvalue
0.99093
Molecular Fractional Polar Surface Area
0.449
Admet Ext Hepatotoxic Applicability#Md
8.53438
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001045
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.689071
Quantitative Estimate Of Drug Likeness（Qed）
0.450