Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 12Ingredient: 1Meta-analysis: 1Reference: 7Target: 12Links: 33
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10115
- Core Entity Id
- 14407
- Source Entity Count
- 1
- Preferred Name
- Allicin
- Name En
- Pubchem Id
- 65036
- Smiles Canonical
- C=CCSS(=O)CC=C
- Molecular Formula
- C6H10OS2
- Molecular Weight
- 162.2790
- Inchikey
- JDLKFOPOAOFWQN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
- Isomeric Smiles
- C=CCSS(=O)CC=C
- Cas Id
- 539-86-6
- Ob Score
- 78.4130
- Mol Logp
- 1.7553
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4520
- Polar Surface Area
- 61.5800
- Molecular Volume
- 129.3100
- Alogp
- 2.0050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Allicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Allicin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Allicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Allicin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
allicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大蒜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Allium sativum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Propene-1-sulfinothioic acid, S-2-propenyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propene-1-sulfinothioic acid, S-2-propenyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
539-86-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
539-86-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Allylthiosulphinic acid allyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Allylthiosulphinic acid allyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
DADSO
Role
alias
Source
HERB_v2
Preferred
No
Name
DADSO
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diallyl thiosulfinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diallyl thiosulfinate
Role
alias
Source
HERB_v2
Preferred
No
Name
Diallyldisulfid-S-oxid
Role
alias
Source
HERB_v2
Preferred
No
Name
Diallyldisulfid-S-oxid
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-Allyl acrylo-1-sulphinothioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-Allyl acrylo-1-sulphinothioate
Role
alias
Source
HERB_v2
Preferred
No
Name
S-allyl prop-2-ene-1-sulfinothioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-allyl prop-2-ene-1-sulfinothioate
Role
alias
Source
HERB_v2
Preferred
No
Name
Thio-2-propene-1-sulfinic acid S-allyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Thio-2-propene-1-sulfinic acid S-allyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
20.解毒杀虫燥湿止痒药(8-8)
Role
level1_name
Source
TCMBank
Preferred
No
Name
parasites destroying
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2-Propene-1-sulfinic acid, thio-, S-allyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propene-1-sulfinothioic Acid S-2-Propen-1-yl Ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propene-1-sulfinothioic acid, S-2-propenyl ester (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
3-(prop-2-enylsulfinylthio)-1-propene
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
3-allylsulfinylsulfanyl-prop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
3-prop-2-enylsulfinylsulfanylprop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
3C39BY17Y6
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-Dithia-1,7-octadiene 4-oxide
Role
alias
Source
TCMBank
Preferred
No
Name
4-04-00-00007 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
539A866
Role
alias
Source
TCMBank
Preferred
No
Name
A829889
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L22G8
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6YQJ
Role
alias
Source
TCMBank
Preferred
No
Name
AK689144
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006282482
Role
alias
Source
TCMBank
Preferred
No
Name
AN-45729
Role
alias
Source
TCMBank
Preferred
No
Name
Allimed
Role
alias
Source
TCMBank
Preferred
No
Name
Alliosan
Role
alias
Source
TCMBank
Preferred
No
Name
Allisure Liquid
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap539-86-6
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50240948
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1752823
Role
alias
Source
TCMBank
Preferred
No
Name
C07600
Role
alias
Source
TCMBank
Preferred
No
Name
C6H10OS2
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 9053
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28411
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL359965
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1G9488
Role
alias
Source
TCMBank
Preferred
No
Name
D0X9YD
Role
alias
Source
TCMBank
Preferred
No
Name
DB11780
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID6043707
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-727-7
Role
alias
Source
TCMBank
Preferred
No
Name
FCH834824
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0082869
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0621982
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL2419
Role
alias
Source
TCMBank
Preferred
No
Name
Garlic extract
Role
alias
Source
TCMBank
Preferred
No
Name
I09-1196
Role
alias
Source
TCMBank
Preferred
No
Name
JDLKFOPOAOFWQN-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
LS-123525
Role
alias
Source
TCMBank
Preferred
No
Name
M-2984
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00468100
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-006-147-918
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-707388
Role
alias
Source
TCMBank
Preferred
No
Name
P489
Role
alias
Source
TCMBank
Preferred
No
Name
Q-200609
Role
alias
Source
TCMBank
Preferred
No
Name
RP18058
Role
alias
Source
TCMBank
Preferred
No
Name
S-2-Propenyl 2-propene-1-sulfinothioate, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
S-allyl 2-propene-1-sulfinothioate
Role
alias
Source
TCMBank
Preferred
No
Name
S-prop-2-en-1-yl prop-2-ene-1-sulfinothioate
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2920
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-3C39BY17Y6
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-3C39BY17Y6 component JDLKFOPOAOFWQN-SECBINFHSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-3C39BY17Y6 component JDLKFOPOAOFWQN-VIFPVBQESA-N
Role
alias
Source
TCMBank
Preferred
No
Name
allimin
Role
alias
Source
TCMBank
Preferred
No
Name
allylthiosulfinate
Role
alias
Source
TCMBank
Preferred
No
Name
diallyl disulfide-oxide
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大蒜Allium sativum2-Propene-1-sulfinothioic acid, S-2-propenyl ester539-86-6Allylthiosulphinic acid allyl esterDADSODiallyl thiosulfinateDiallyldisulfid-S-oxidS-Allyl acrylo-1-sulphinothioateS-allyl prop-2-ene-1-sulfinothioateThio-2-propene-1-sulfinic acid S-allyl ester20.解毒杀虫燥湿止痒药(8-8)parasites destroying2-Propene-1-sulfinic acid, thio-, S-allyl ester2-Propene-1-sulfinothioic Acid S-2-Propen-1-yl Ester2-Propene-1-sulfinothioic acid, S-2-propenyl ester (9CI)3-(prop-2-enylsulfinylthio)-1-propene3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene3-allylsulfinylsulfanyl-prop-1-ene3-prop-2-enylsulfinylsulfanylprop-1-ene3C39BY17Y64,5-Dithia-1,7-octadiene 4-oxide4-04-00-00007 (Beilstein Handbook Reference)539A866A829889AC1L22G8AC1Q6YQJAK689144AKOS006282482AN-45729AllimedAlliosanAllisure LiquidAmbap539-86-6BDBM50240948BRN 1752823C07600C6H10OS2CCRIS 9053CHEBI:28411CHEMBL359965CTK1G9488D0X9YDDB11780DTXSID6043707EINECS 208-727-7FCH834824FT-0082869FT-0621982GTPL2419Garlic extractI09-1196JDLKFOPOAOFWQN-UHFFFAOYSA-NLS-123525M-2984MFCD00468100MolPort-006-147-918NSC-707388P489Q-200609RP18058S-2-Propenyl 2-propene-1-sulfinothioate, 9CIS-allyl 2-propene-1-sulfinothioateS-prop-2-en-1-yl prop-2-ene-1-sulfinothioateSCHEMBL2920UNII-3C39BY17Y6UNII-3C39BY17Y6 component JDLKFOPOAOFWQN-SECBINFHSA-NUNII-3C39BY17Y6 component JDLKFOPOAOFWQN-VIFPVBQESA-Nalliminallylthiosulfinatediallyl disulfide-oxide
Cross References
Trusted external identifiers retained for this final record.
Cas
539-86-6
Hit
C0872
Herb
HBIN015200
Npass
NPC2088
Tcmid
34844920
Tcmsp
MOL008354
Sym Map
SMIT00280
Tcm Id
70111001510016100171122911230122571225812259122601226112262142071420814209142101422114222142231439515147151481514915150157411619916200162011620216203162041620516278162791628016281162821747417475174761747717478174791748017481175381753917540175411754217543193521935319354193551935619357193581935919360193611936219363193641936519366193671936819463194642147821479988598869887988898899890989198929893989498959896
Pub Chem
65036
Tcmbank
TCMBANKIN056290TCMBANKIN058051
Etcm Ingredient
Allicin
Itcmdb Generated
ITX-INGREDIENT-B5547F5AFA36ITX-INGREDIENT-FFF398734C5D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72548
Jx
2.97249
Jy
3.21528
Bic
0.78784
Cic
0.44444
Phi
6.09174
Sic
0.85979
Log D
2.005
Sc 0
9
Sc 1
8
Sc 2
8
Type
Other ingredients,QC ingredients
Alog P
2.005
Chi 0
7.11288
Chi 1
4.30806
Chi 2
3.03607
In Ch I
InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
Mol Wt
162.279
Pmi X
34.2659
Cas Id
539-86-6
Energy
0.41
Sc 3 C
1
Sc 3 P
7
Smiles
C([H])([H])=C([H])C([H])([H])S(=O)SC([H])([H])C([H])=C([H])[H]
Zagreb
32
37 Flag
37
Chi 3 C
0.28867
Chi 3 P
1.83195
Chi V 0
6.84086
Chi V 1
5.36504
Chi V 2
4.66459
C Count
6
Kappa 1
9
Kappa 2
6.125
Kappa 3
5.87755
Mol Log P
1.7553
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
2
Version
v1,v2
Alog P Mr
38.955
Chi 3 Ch
0
Dipole X
-1.54275
Dipole Y
-3.16852
Dipole Z
-2.44514
Iac Mean
1.57797
In Ch Ikey
JDLKFOPOAOFWQN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
78.41378.4133485
Suppress
0
Tcm Name
大蒜
Admet Bbb
0.038
Chi V 3 C
0.43301
Chi V 3 P
3.31898
Es Sum D O
10.756
Es Sum T N
0
E Adj Equ
51.9218
E Adj Mag
64
Hba Count
1
Hbd Count
0
Iac Total
29.9816
Jurs Rasa
0.71543
Jurs Rncg
0.46353
Jurs Rncs
21.3565
Jurs Rpcg
1
Jurs Rpcs
18.0152
Jurs Rpsa
0.28456
Jurs Sasa
338.267
Jurs Tasa
242.009
Jurs Tpsa
96.258
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
45.9729
Shadow Xz
37.4312
Shadow Yz
20.8672
Shadow Nu
2.83206
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/20.解毒杀虫燥湿止痒药(8-8)/大蒜/structure/3D/allicin.mol2
Chi V 3 Ch
0
Dipole Mag
4.28931
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
8.97999
Kappa 2 Am
6.10531
Kappa 3 Am
5.85725
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
6.988
Es Sum Dds N
0
Es Sum Ds Ch
3.4
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
-302.237
Jurs Dpsa 3
71.6974
Jurs Fnsa 1
0.94674
Jurs Fnsa 2
-1.23558
Jurs Fnsa 3
-0.16589
Jurs Fpsa 1
0.05325
Jurs Fpsa 2
0.04607
Jurs Fpsa 3
0.04607
Jurs Pnsa 1
320.252
Jurs Pnsa 2
-417.954
Jurs Pnsa 3
-56.1123
Jurs Ppsa 1
18.0152
Jurs Ppsa 3
15.5851
Jurs Wnsa 1
108.331
Jurs Wnsa 2
-141.38
Jurs Wnsa 3
-18.981
Jurs Wpsa 1
6.09394
Jurs Wpsa 3
5.27191
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
17.3
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
1.318
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
1.507
Admet Ext Ppb
-3.84976
Drug Likeness
0.452
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
2
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
2.91187
Shadow Xyfrac
0.55666
Shadow Xzfrac
0.74772
Shadow Yzfrac
0.71558
Strain Energy
0.78
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
162.017
Molecular Sasa
331.992
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9068
Shadow Ylength
6.93602
Shadow Zlength
4.2043
Level1 Name En
parasites destroying
Admet Bbb Level
1
Isomeric Smiles
C=CCSS(=O)CC=C
Molecular Savol
299.434
Molecule Weight
162.3
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.36142
Admet Solubility
-1.414
Canonical Smiles
C=CCSS(=O)CC=C
Herb Alias Names
539-86-6Diallyl thiosulfinateS-allyl prop-2-ene-1-sulfinothioateDiallyldisulfid-S-oxidThio-2-propene-1-sulfinic acid S-allyl esterAllylthiosulphinic acid allyl ester2-Propene-1-sulfinothioic acid, S-2-propenyl esterDADSOS-Allyl acrylo-1-sulphinothioate
Minimized Energy
-0.37
Molecular Weight
162.020
Molecular Volume
129.31
Molecular Weight
162.273
Molecule Formula
C6H10OS2|C6H10S3
Num Macro Chains
0
Molecular Formula
C6H10OS2
Molecular Formula
C6H10OS2
Molecular Formula
C6H10OS2
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
104.688
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2
Admet Ext Hepatotoxic
-5.0327
Admet Unknown Alog P98
0
Molecular Surface Area
182.84
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
61.58
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.315
Admet Ext Ppb Applicability#Md
10.1981
Fda Maximum Daily Dose (Fdamdd)
0.103
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.7735
Admet Ext Ppb Applicability#Mdpvalue
0.850213
Molecular Fractional Polar Surface Area
0.336
Admet Ext Hepatotoxic Applicability#Md
10.202
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000046
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.057005
Quantitative Estimate Of Drug Likeness（Qed）
0.349