ITCMDBv1
IngredientID 20402

Glucocheirolin

C11H20KNO11S3

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

Scalar fields from the final ingredient record.

Ingredient Id
20402
Core Entity Id
25857
Source Entity Count
1
Preferred Name
Glucocheirolin
Name En
Pubchem Id
102269191
Smiles Canonical
CS(=O)(=O)CCCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]
Molecular Formula
C11H20KNO11S3
Molecular Weight
439.4860
Inchikey
VANCNMMZVVUJJN-MMKZBNFLSA-M
Inchi
InChI=1S/C11H21NO11S3.K/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11;/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21);/q;+1/p-1/b12-7+;/t6-,8-,9+,10-,11+;/m1./s1
Isomeric Smiles
CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Cas Id
15592-36-6
Ob Score
16.8810
Mol Logp
-2.5228
Num H Donors
4
Num H Acceptors
12
Num Rotatable Bonds
8
Drug Likeness
0.0640
Polar Surface Area
242.3000
Molecular Volume
307.3200
Alogp
-1.9000

Names

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

Name
Glucocheirolin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Glucocheirolin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[[4-Mesyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Thio]Butylidene]Amino] Hydrogen Sulfate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Glucocheirolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glucocheirolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glucocheirolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glucocheirolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glucocheirolin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glucocheirolin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glucocheirolin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glucocheirolin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[[4-Mesyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Thio]Butylidene]Amino] Hydrogen Sulfate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[[4-mesyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]butylidene]amino] hydrogen sulfate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[[4-mesyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]butylidene]amino] hydrogen sulfate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[[4-mesyl-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]butylidene]amino] hydrogen sulfate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[[4-mesyl-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]butylidene]amino] hydrogen sulfate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
glucocheirolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
花椰菜;辣根;芜菁甘蓝;桂竹香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA YE CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cauliflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-S-[4-(methylsulfonyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-S-[4-(methylsulfonyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
1-S-[4-(methylsulfonyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose
Role
alias
Source
TCMBank
Preferred
No
Name
1-S-[4-(methylsulfonyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
15592-36-6
Role
alias
Source
TCMBank
Preferred
No
Name
15592-36-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
15592-36-6
Role
alias
Source
HERB_v2
Preferred
No
Name
15592-36-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Methylsufonylpropyl glucosinolate
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methylsufonylpropyl glucosinolate
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACon1_002220
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_002220
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5400
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:5400
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 239-664-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 239-664-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucocheirolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucocheirolin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Glucocheirolin
Role
alias
Source
TCMBank
Preferred
No
Name
Glucocheirolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucocheirolin potassium salt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucocheirolin potassium salt
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucocheirolin, poassium salt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucocheirolin, poassium salt
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001908
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001908
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00179709-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00179709-01
Role
alias
Source
HERB_v2
Preferred
No
Name
S4O4DLI36D
Role
alias
Source
itcmdb_public
Preferred
No
Name
S4O4DLI36D
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-S4O4DLI36D
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-S4O4DLI36D
Role
alias
Source
HERB_v2
Preferred
No
Name
[(E)-[4-methylsulfonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(E)-[4-methylsulfonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[[4-methylsulfonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] hydrogen sulfate
Role
alias
Source
TCMBank
Preferred
No
Name
[[4-methylsulfonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-butylidene]amino] hydrogen sulfate
Role
alias
Source
TCMBank
Preferred
No
Name
[[4-methylsulfonyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]thio]butylidene]amino] hydrogen sulfate
Role
alias
Source
TCMBank
Preferred
No
Name
beta-d-Glucopyranose, 1-thio-, 1-[4-(methylsulfonyl)-N-(sulfooxy)butanimidate], monopotassium salt
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-d-Glucopyranose, 1-thio-, 1-[4-(methylsulfonyl)-N-(sulfooxy)butanimidate], monopotassium salt
Role
alias
Source
HERB_v2
Preferred
No
Name
potassium
Role
alias
Source
HERB_v2
Preferred
No
Name
potassium
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Glucocheirolin_Qt[[4-Mesyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Thio]Butylidene]Amino] Hydrogen Sulfate花椰菜;辣根;芜菁甘蓝;桂竹香HUA YE CAICauliflower1-S-[4-(methylsulfonyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose15592-36-63-Methylsufonylpropyl glucosinolateACon1_002220CHEBI:5400EINECS 239-664-3Glucocheirolin potassium saltGlucocheirolin, poassium saltMEGxp0_001908NCGC00179709-01S4O4DLI36DUNII-S4O4DLI36D[(E)-[4-methylsulfonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate[[4-methylsulfonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] hydrogen sulfate[[4-methylsulfonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-butylidene]amino] hydrogen sulfate[[4-methylsulfonyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]thio]butylidene]amino] hydrogen sulfatebeta-d-Glucopyranose, 1-thio-, 1-[4-(methylsulfonyl)-N-(sulfooxy)butanimidate], monopotassium saltpotassium

Cross References

Trusted external identifiers retained for this final record.

Cas
15592-36-6
Herb
HBIN010598HBIN028012HBIN028013
Tcmid
8590
Tcmsp
MOL002325MOL011104
Sym Map
SMIT04588SMIT12049SMIT15606
Tcm Id
13011227823972
Pub Chem
10226919123681461656530656531954864395486449573943
Tcmbank
TCMBANKIN000930TCMBANKIN011417TCMBANKIN021814TCMBANKIN052146
Etcm Ingredient
Glucocheirolin[[4-mesyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]butylidene]amino] hydrogen sulfate
Itcmdb Generated
ITX-INGREDIENT-BF30EEFB88BBITX-INGREDIENT-C03091286B02ITX-INGREDIENT-E508FB766ECD

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.79621
Jx
2.60649
Jy
2.91575
Bic
0.76626
Cic
0.90422
Phi
8.72081
Sic
0.80763
Log D
-4.146
Sc 0
26
Sc 1
26
Sc 2
38
Type
Other ingredients
Alog P
-1.9
Chi 0
20.121
Chi 1
11.8373
Chi 2
12.3954
In Ch I
InChI=1S/C11H21NO11S3.K/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11;/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21);/q;+1/p-1/b12-7+;/t6-,8-,9+,10-,11+;/m1./s1InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/b12-7+/t6-,8-,9+,10-,11+/m1/s1
Mol Wt
439.4860000000001477.5760000000001
Pmi X
434.258
Cas Id
15592-36-6
Energy
11.1
Sc 3 C
14
Sc 3 P
39
Smiles
CS(=O)(=O)CCCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+][C@@]1([H])(S\C(=N\OS(=O)(=O)O)\C([H])([H])C([H])([H])C([H])([H])S(=O)(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O1
Zagreb
128
Chi 3 C
4.23612
Chi 3 P
7.75352
Chi V 0
16.0222
Chi V 1
11.5215
Chi V 2
9.9717
Kappa 1
24.0385
Kappa 2
9.97229
Kappa 3
8.71005
Mol Log P
-2.522799999999997-5.861399999999994
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
86.624
Chi 3 Ch
0
Dipole X
25.9704
Dipole Y
16.1405
Dipole Z
3.42659
Iac Mean
1.87158
In Ch Ikey
OFKKQTQFWWIRBD-BZVDQRPCSA-NVANCNMMZVVUJJN-YMDACDOVSA-M
Is Chiral
0
Ob Score
16.88116.8814598416.8814622.1829857422.18298622.183
Suppress
0
Tcm Name
花椰菜;辣根;芜菁甘蓝;桂竹香
Chi V 3 C
2.1275
Chi V 3 P
5.70586
Es Sum D O
43.637
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
5
Hbd Count
4
Iac Total
87.9646
Jurs Rasa
0.34964
Jurs Rncg
0.10725
Jurs Rncs
4.43575
Jurs Rpcg
0.48069
Jurs Rpcs
0.37113
Jurs Rpsa
0.65035
Jurs Sasa
602.393
Jurs Tasa
210.623
Jurs Tpsa
391.77
Num Atoms
26
Num Bonds
26
Num Rings
1
Shadow Xy
100.872
Shadow Xz
53.8097
Shadow Yz
46.3379
Shadow Nu
2.38806
Tcm Name2
HUA YE CAI
V Adj Equ
264.481
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/3412.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
30.7687
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3.187
Es Sum S Oh
47.125
Es Sum Ss O
9.125
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.5492
Kappa 2 Am
9.6284
Kappa 3 Am
8.38945
Num Hdonors
45
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
4
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
-0.157
Es Sum S Ch3
1.003
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-435.55
Jurs Dpsa 3
205.765
Jurs Fnsa 1
0.86151
Jurs Fnsa 2
-4.66407
Jurs Fnsa 3
-0.32434
Jurs Fpsa 1
0.13848
Jurs Fpsa 2
0.52266
Jurs Fpsa 3
0.01724
Jurs Pnsa 1
518.972
Jurs Pnsa 2
-2809.6
Jurs Pnsa 3
-195.379
Jurs Ppsa 1
83.4215
Jurs Ppsa 3
10.3866
Jurs Wnsa 1
312.625
Jurs Wnsa 2
-1692.48
Jurs Wnsa 3
-117.695
Jurs Wpsa 1
50.2526
Jurs Wpsa 3
6.25681
Num Pi Bonds
0
Tcm Name En
Cauliflower
Admet Psa 2 D
202.464
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
5
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.99
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.314
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
5
Admet Alog P98
-1.867
Admet Ext Ppb
-15.494
Drug Likeness
0.0640.115
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
1
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
1213
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
6
Organic Count
26
Rad Of Gyration
3.64803
Shadow Xyfrac
0.59159
Shadow Xzfrac
0.61201
Shadow Yzfrac
0.64898
Strain Energy
10.6
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
439.028
Molecular Sasa
599.7
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4901
Shadow Ylength
11.7672
Shadow Zlength
6.06771
Admet Bbb Level
4
Isomeric Smiles
CS(=O)(=O)CCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OCS(=O)(=O)CCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+]
Molecular Savol
531.566
Molecule Weight
276.37438.53
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
13
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.3093
Admet Solubility
-1.19
Canonical Smiles
CS(=O)(=O)CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)OCS(=O)(=O)CCCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]
Herb Alias Names
Glucocheirolin1-S-[4-(methylsulfonyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranoseMEGxp0_001908ACon1_002220NCGC00179709-01
Minimized Energy
0.5
Molecular Weight
438.020439.030
Molecular Volume
307.32
Molecular Weight
276.37438.53439.48477.6 g/mol
Molecule Formula
C11H20NO11S3−
Num Macro Chains
0
Molecular Formula
C11H20NO11S3-C11H21NO11S3
Molecular Formula
C11H20KNO11S3C11H21NO11S3
Molecular Formula
C11H20KNO11S3C11H21NO11S3
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
26
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
9
Molecular Polar Sasa
376.569
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.509
Admet Ext Hepatotoxic
-8.28797
Admet Unknown Alog P98
0
Molecular Surface Area
398.39
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
242.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.627
Admet Ext Ppb Applicability#Md
14.6849
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.4061
Admet Ext Ppb Applicability#Mdpvalue
0.000004
Molecular Fractional Polar Surface Area
0.608
Admet Ext Hepatotoxic Applicability#Md
12.7456
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000006
Quantitative Estimate Of Drug Likeness（Qed）
0.115