Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Reference: 12Target: 12Links: 30
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10119
- Core Entity Id
- 14411
- Source Entity Count
- 1
- Preferred Name
- Allitridin
- Name En
- Pubchem Id
- 16315
- Smiles Canonical
- C=CCSSSCC=C
- Molecular Formula
- C6H10S3
- Molecular Weight
- 178.3470
- Inchikey
- UBAXRAHSPKWNCX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2
- Isomeric Smiles
- C=CCSSSCC=C
- Cas Id
- 2050-87-5
- Ob Score
- 28.4027
- Mol Logp
- 3.3880
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3480
- Polar Surface Area
- 75.9000
- Molecular Volume
- 135.4800
- Alogp
- 3.2100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Allitridin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Allitridin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Allitridin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Allitridin
Role
preferred
Source
TCMBank
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
Name
2050-87-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2050-87-5
Role
alias
Source
HERB_v2
Preferred
No
Name
8008-99-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
8008-99-9
Role
alias
Source
HERB_v2
Preferred
No
Name
ALLYL TRISULFIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALLYL TRISULFIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Di-2-propenyl trisulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Di-2-propenyl trisulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diallyl trisulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Diallyl trisulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diallyl trisulphide
Role
alias
Source
HERB_v2
Preferred
No
Name
Diallyl trisulphide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trisulfide, di-2-propenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trisulfide, di-2-propenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
allitridum
Role
alias
Source
itcmdb_public
Preferred
No
Name
allitridum
Role
alias
Source
HERB_v2
Preferred
No
Name
bis-2-propenyl trisulfide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大蒜;薤白
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Allium chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Allium sativum;XIE BAI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
diallyl trisulfide
Role
alias
Source
TCMBank
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
Diallyl Trisulfide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
GarIic ; Allium sativum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Allitridum
Role
alias
Source
TCMBank
Preferred
No
Name
(CH2=CHCH2S)2S
Role
alias
Source
TCMBank
Preferred
No
Name
0-01-00-00441 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
050D875
Role
alias
Source
TCMBank
Preferred
No
Name
0ZO1U5A3XX
Role
alias
Source
TCMBank
Preferred
No
Name
1,3-Diallyltrisulfane
Role
alias
Source
TCMBank
Preferred
No
Name
3-(allylthio)disulfanylprop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
3-(allyltrisulfanyl)prop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
3-(prop-2-enyltrisulfanyl)-1-propene
Role
alias
Source
TCMBank
Preferred
No
Name
3-(prop-2-enyltrisulfanyl)prop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
3-allylsulfanyldisulfanylprop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
3-prop-2-enylsulfanyldisulfanylprop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
4,5,6-Trithia-1,8-nonadiene
Role
alias
Source
TCMBank
Preferred
No
Name
A814621
Role
alias
Source
TCMBank
Preferred
No
Name
AB1006016
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L27PI
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-35127
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS008801
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006282485
Role
alias
Source
TCMBank
Preferred
No
Name
AN-19812
Role
alias
Source
TCMBank
Preferred
No
Name
Allyl trisulfide, 8CI
Role
alias
Source
TCMBank
Preferred
No
Name
BC216501
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50318454
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1745734
Role
alias
Source
TCMBank
Preferred
No
Name
C-51303
Role
alias
Source
TCMBank
Preferred
No
Name
C6H10S3
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-2050-87-5
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-230978
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3251
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:78492
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL123040
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-26310
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3J7216
Role
alias
Source
TCMBank
Preferred
No
Name
DB-003624
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_25972
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_45972
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_81264
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID9045972
Role
alias
Source
TCMBank
Preferred
No
Name
Dasuansu
Role
alias
Source
TCMBank
Preferred
No
Name
Diallyl trisulfide, >=97% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
Diallyl trisulfide, >=98% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
Diprop-2-en-1-yltrisulfane
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 218-107-8
Role
alias
Source
TCMBank
Preferred
No
Name
FCH834827
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 3265
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3265
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3533
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0624607
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0626632
Role
alias
Source
TCMBank
Preferred
No
Name
Garlic oil
Role
alias
Source
TCMBank
Preferred
No
Name
I09-0167
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp004197
Role
alias
Source
TCMBank
Preferred
No
Name
KB-49701
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000ZOW
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2660
Role
alias
Source
TCMBank
Preferred
No
Name
M259
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-665-652
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095290-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095290-02
Role
alias
Source
TCMBank
Preferred
No
Name
NSC651936
Role
alias
Source
TCMBank
Preferred
No
Name
Prop-2-enyl prop-2-enylthio disulfide
Role
alias
Source
TCMBank
Preferred
No
Name
Prop-2-enyl-trithio prop-2-ene
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100252
Role
alias
Source
TCMBank
Preferred
No
Name
RT-003641
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL562845
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1505014
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_111500
Role
alias
Source
TCMBank
Preferred
No
Name
Trisulfide, di-2-propenyl (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Trisulfide,di-2-propen-1-yl
Role
alias
Source
TCMBank
Preferred
No
Name
UBAXRAHSPKWNCX-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-0ZO1U5A3XX
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-609MRV3T0J component UBAXRAHSPKWNCX-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
bis(prop-2-en-1-yl)trisulfane
Role
alias
Source
TCMBank
Preferred
No
Name
diallyltrisulfane
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大蒜DA SUANGarlic2050-87-58008-99-9ALLYL TRISULFIDEDi-2-propenyl trisulfideDiallyl trisulfideDiallyl trisulphideTrisulfide, di-2-propenylallitridumbis-2-propenyl trisulfide大蒜;薤白Allium chinenseAllium sativum;XIE BAI20.解毒杀虫燥湿止痒药(8-8)parasites destroyingGarIic ; Allium sativum(CH2=CHCH2S)2S0-01-00-00441 (Beilstein Handbook Reference)050D8750ZO1U5A3XX1,3-Diallyltrisulfane3-(allylthio)disulfanylprop-1-ene3-(allyltrisulfanyl)prop-1-ene3-(prop-2-enyltrisulfanyl)-1-propene3-(prop-2-enyltrisulfanyl)prop-1-ene3-allylsulfanyldisulfanylprop-1-ene3-prop-2-enylsulfanyldisulfanylprop-1-ene4,5,6-Trithia-1,8-nonadieneA814621AB1006016AC1L27PIAI3-35127AIDS008801AKOS006282485AN-19812Allyl trisulfide, 8CIBC216501BDBM50318454BRN 1745734C-51303C6H10S3CAS-2050-87-5CCG-230978CCRIS 3251CHEBI:78492CHEMBL123040CJ-26310CTK3J7216DB-003624DSSTox_CID_25972DSSTox_GSID_45972DSSTox_RID_81264DTXSID9045972DasuansuDiallyl trisulfide, >=97% (HPLC)Diallyl trisulfide, >=98% (HPLC)Diprop-2-en-1-yltrisulfaneEINECS 218-107-8FCH834827FEMA 3265FEMA No. 3265FEMA No. 3533FT-0624607FT-0626632Garlic oilI09-0167Jsp004197KB-49701KS-00000ZOWLS-2660M259MolPort-003-665-652NCGC00095290-01NCGC00095290-02NSC651936Prop-2-enyl prop-2-enylthio disulfideProp-2-enyl-trithio prop-2-eneQ-100252RT-003641SCHEMBL562845SPECTRUM1505014Tox21_111500Trisulfide, di-2-propenyl (9CI)Trisulfide,di-2-propen-1-ylUBAXRAHSPKWNCX-UHFFFAOYSA-NUNII-0ZO1U5A3XXUNII-609MRV3T0J component UBAXRAHSPKWNCX-UHFFFAOYSA-Nbis(prop-2-en-1-yl)trisulfanediallyltrisulfane
Cross References
Trusted external identifiers retained for this final record.
Cas
2050-87-5
Hit
C0874
Herb
HBIN015205HBIN023561
Npass
NPC220140
Tcmid
2474934846924
Tcmsp
MOL007620
Sym Map
SMIT01265SMIT02276SMIT09019
Tcm Id
497170091574715748157491575015751159601608816208162091621016211162121621318080190532239724610990199069907
Pub Chem
16315
Tcmbank
TCMBANKIN014265TCMBANKIN050584TCMBANKIN055691TCMBANKIN058053
Itcmdb Generated
ITX-INGREDIENT-AB438B9EF670ITX-INGREDIENT-F6C6D4FBFD1CITX-INGREDIENT-A5F2CAF0152A
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.97493
Jx
2.50512
Jy
2.6758
Bic
0.59451
Cic
1.19498
Phi
9.03232
Sic
0.62302
Log D
3.21
Sc 0
9
Sc 1
8
Sc 2
7
Type
Other ingredients
Alog P
3.21
Chi 0
6.94974
Chi 1
4.41421
Chi 2
2.76776
In Ch I
InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2
Mol Wt
178.347
Pmi X
7.3016
Cas Id
2050-87-5
Energy
0.23
Sc 3 C
0
Sc 3 P
6
Smiles
S(SC([H])([H])C([H])=C([H])[H])SC([H])([H])C([H])=C([H])[H]
Zagreb
30
37 Flag
37
Chi 3 C
0
Chi 3 P
1.7071
Chi V 0
7.65736
Chi V 1
6.36504
Chi V 2
5.53578
C Count
6
Kappa 1
9
Kappa 2
8
Kappa 3
8
Mol Log P
3.388000000000002
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
3
Version
v1,v2
Alog P Mr
53.099
Chi 3 Ch
0
Dipole X
4e-05
Dipole Y
-0.26282
Dipole Z
8e-05
Iac Mean
1.43298
In Ch Ikey
UBAXRAHSPKWNCX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
28.40272442
Suppress
1
Tcm Name
大蒜
Admet Bbb
0.838
Chi V 3 C
0
Chi V 3 P
4.52992
Es Sum D O
0
Es Sum T N
0
E Adj Equ
48.5042
E Adj Mag
53.303
Hba Count
0
Hbd Count
0
Iac Total
27.2267
Jurs Rasa
1
Jurs Rncg
0.18673
Jurs Rncs
12.4931
Jurs Rpcg
0.5
Jurs Rpcs
14.3708
Jurs Rpsa
0
Jurs Sasa
359.532
Jurs Tasa
359.532
Jurs Tpsa
0
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
50.6395
Shadow Xz
44.1366
Shadow Yz
12.8168
Shadow Nu
4.06108
Tcm Name2
DA SUAN
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2007_3d_all/00924.mol2
Reference
4, 5501
Chi V 3 Ch
0
Dipole Mag
0.26281
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
9.52999
Kappa 2 Am
8.52999
Kappa 3 Am
8.52999
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
7.229
Es Sum Dds N
0
Es Sum Ds Ch
3.817
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
-245.048
Jurs Dpsa 3
26.2526
Jurs Fnsa 1
0.84078
Jurs Fnsa 2
-0.4602
Jurs Fnsa 3
-0.06947
Jurs Fpsa 1
0.15921
Jurs Fpsa 2
0.0071
Jurs Fpsa 3
0.00355
Jurs Pnsa 1
302.29
Jurs Pnsa 2
-165.454
Jurs Pnsa 3
-24.9757
Jurs Ppsa 1
57.2417
Jurs Ppsa 3
1.27693
Jurs Wnsa 1
108.683
Jurs Wnsa 2
-59.486
Jurs Wnsa 3
-8.97955
Jurs Wpsa 1
20.5802
Jurs Wpsa 3
0.45909
Num Pi Bonds
0
Tcm Name En
Garlic
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
2.045
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
3.21
Admet Ext Ppb
-4.26682
Drug Likeness
0.348
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
3
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
3.68439
Shadow Xyfrac
0.71891
Shadow Xzfrac
0.83854
Shadow Yzfrac
0.73894
Strain Energy
0.4
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
177.994
Molecular Sasa
364.277
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6203
Shadow Ylength
4.81784
Shadow Zlength
3.60009
Level1 Name En
parasites destroying
Admet Bbb Level
0
Isomeric Smiles
C=CCSSSCC=C
Molecular Savol
336.988
Molecule Weight
178.37
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.44164
Admet Solubility
-2.754
Canonical Smiles
C=CCSSSCC=C
Herb Alias Names
Diallyl trisulfide2050-87-5ALLYL TRISULFIDETrisulfide, di-2-propenylDiallyltrisulfideDiallyl trisulphideallitridum8008-99-9Di-2-propenyl trisulfide
Minimized Energy
-0.17
Molecular Volume
135.48
Molecular Weight
178.339
Molecule Formula
C6H10S3
Num Macro Chains
0
Molecular Formula
C6H10S3
Molecular Formula
C6H10S3
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1265.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
102.321
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.051
Admet Ext Hepatotoxic
-4.01409
Admet Unknown Alog P98
0
Molecular Surface Area
197.16
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
75.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.28
Admet Ext Ppb Applicability#Md
9.37956
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.8248
Admet Ext Ppb Applicability#Mdpvalue
0.985209
Molecular Fractional Polar Surface Area
0.384
Admet Ext Hepatotoxic Applicability#Md
8.45324
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004285
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.725711