Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 7Ingredient: 1Target: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 534
- Core Entity Id
- 3787
- Source Entity Count
- 1
- Preferred Name
- 2,3-dithiahexane
- Name En
- Pubchem Id
- 16592
- Smiles Canonical
- CCCSSC
- Molecular Formula
- C4H10S2
- Molecular Weight
- 122.2580
- Inchikey
- PUCHCUYBORIUSM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3
- Isomeric Smiles
- CCCSSC
- Cas Id
- 2179-60-4
- Ob Score
- 70.1439
- Mol Logp
- 2.4076
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4160
- Polar Surface Area
- 50.6000
- Molecular Volume
- 108.3800
- Alogp
- 2.2580
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Dithiahexane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-dithiahexane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-dithiahexane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(Methyldisulfanyl)propane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(Methyldisulfanyl)propane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2179-60-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2179-60-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Disulfide, methyl propyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Disulfide, methyl propyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl n-propyl disulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl n-propyl disulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl propyl disulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl propyl disulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl propyl disulphide
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl propyl disulphide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyldithiopropane
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyldithiopropane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propyl methyl disulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Propyl methyl disulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl Propyl Disulfide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
methyl propyl disulfide
Role
preferred
Source
TCMBank
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
栀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cape Jasmine Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(Methyldisulfanyl)propane2179-60-4Disulfide, methyl propylMethyl n-propyl disulfideMethyl propyl disulfideMethyl propyl disulphideMethyldithiopropanePropyl methyl disulfide薤白Allium chinenseXIE BAI5.理气药(22-22)qi-regulating medicinal栀子ZHI ZICape Jasmine Fruit
Cross References
Trusted external identifiers retained for this final record.
Cas
2179-60-4
Herb
HBIN004075HBIN035394
Npass
NPC137739
Tcmid
14683
Tcmsp
MOL007646
Sym Map
SMIT09039SMIT16700
Pub Chem
16592
Tcmbank
TCMBANKIN061224TCMBANKIN027800TCMBANKIN056635
Itcmdb Generated
ITX-INGREDIENT-5FCFD1F4A340ITX-INGREDIENT-235D23AEB20A
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.58496
Jx
2.14884
Jy
2.2898
Bic
0.6826
Cic
0.99999
Phi
6.36499
Sic
0.61314
Log D
2.258
Sc 0
6
Sc 1
5
Sc 2
4
Type
Other ingredients
Alog P
2.258
Chi 0
4.82842
Chi 1
2.91421
Chi 2
1.7071
In Ch I
InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3
Mol Wt
122.258
Pmi X
5.5847
Cas Id
2179-60-4
Energy
0.12
Sc 3 C
0
Sc 3 P
3
Smiles
CCCSSC
Zagreb
18
37 Flag
37
Chi 3 C
0
Chi 3 P
0.9571
Chi V 0
5.8637
Chi V 1
4.79787
Chi V 2
3.67303
C Count
4
Kappa 1
6
Kappa 2
5
Kappa 3
5.33333
Mol Log P
2.4076
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
2
Version
v1,v2
Alog P Mr
36.252
Chi 3 Ch
0
Dipole X
-0.02784
Dipole Y
-0.01385
Dipole Z
0
Iac Mean
1.29879
In Ch Ikey
PUCHCUYBORIUSM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
70.143914770.144
Suppress
0
Tcm Name
薤白
Admet Bbb
0.544
Chi V 3 C
0
Chi V 3 P
2.42303
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
20.7807
Jurs Rasa
1
Jurs Rncg
0.31406
Jurs Rncs
13.8216
Jurs Rpcg
1
Jurs Rpcs
27.2925
Jurs Rpsa
0
Jurs Sasa
281.147
Jurs Tasa
281.147
Jurs Tpsa
0
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
35.6643
Shadow Xz
31.0613
Shadow Yz
12.8556
Shadow Nu
2.93967
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/methyl propyl disulfide.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.03108
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
6.69999
Kappa 2 Am
5.69999
Kappa 3 Am
5.97026
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
4.309
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-226.562
Jurs Dpsa 3
14.542
Jurs Fnsa 1
0.90292
Jurs Fnsa 2
-0.28045
Jurs Fnsa 3
-0.0514
Jurs Fpsa 1
0.09707
Jurs Fpsa 2
0.00033
Jurs Fpsa 3
0.00033
Jurs Pnsa 1
253.855
Jurs Pnsa 2
-78.8468
Jurs Pnsa 3
-14.4484
Jurs Ppsa 1
27.2925
Jurs Ppsa 3
0.09359
Jurs Wnsa 1
71.3705
Jurs Wnsa 2
-22.1676
Jurs Wnsa 3
-4.06214
Jurs Wpsa 1
7.67319
Jurs Wpsa 3
0.02631
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
2.589
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
2.258
Admet Ext Ppb
-5.33766
Drug Likeness
0.416
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
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
2
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
6
Rad Of Gyration
2.21214
Shadow Xyfrac
0.69735
Shadow Xzfrac
0.81529
Shadow Yzfrac
0.73894
Strain Energy
0.23
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
122.022
Molecular Sasa
298.911
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5828
Shadow Ylength
4.83254
Shadow Zlength
3.6
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCSSC
Molecular Savol
269.391
Molecule Weight
122.28
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.7726
Admet Solubility
-1.981
Canonical Smiles
CCCSSC
Herb Alias Names
Methyl propyl disulfide2179-60-41-(Methyldisulfanyl)propaneDisulfide, methyl propylMethyldithiopropanePropyl methyl disulfideMethyl propyl disulphideMethylpropyldisulfideMethyl n-propyl disulfide
Minimized Energy
-0.11
Molecular Volume
108.38
Molecular Weight
122.3 g/mol
Num Macro Chains
0
Molecular Formula
C4H10S2
Molecular Formula
C4H10S2
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
-1.878
Admet Ext Hepatotoxic
-4.9613
Admet Unknown Alog P98
0
Molecular Surface Area
149.82
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
0.246
Admet Ext Ppb Applicability#Md
7.78726
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.3595
Admet Ext Ppb Applicability#Mdpvalue
0.999997
Molecular Fractional Polar Surface Area
0.337
Admet Ext Hepatotoxic Applicability#Md
6.70127
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.067386
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.998889