Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20409
- Core Entity Id
- 25865
- Source Entity Count
- 1
- Preferred Name
- Glucoerysolin
- Name En
- Pubchem Id
- 101529649
- Smiles Canonical
- CS(=O)(=O)CCCCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]
- Molecular Formula
- C12H22KNO11S3
- Molecular Weight
- 491.6030
- Inchikey
- MRWGDPZZBCERIT-DHPXDJSUSA-M
- Inchi
- InChI=1S/C12H23NO11S3.K/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12;/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22);/q;+1/p-1/b13-8+;/t7-,9-,10+,11-,12+;/m1./s1
- Isomeric Smiles
- CS(=O)(=O)CCCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+]
- Cas Id
- Ob Score
- Mol Logp
- -5.4713
- Num H Donors
- 4
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.0450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glucoerysolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glucoerysolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glucoerysolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
glucoerysolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-S-(5-(methylsulfonyl)-N-(sulfonatooxy)pentanimidoyl)-1-thio-beta-D-glucopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
1-S-[5-(methylsulfonyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
22149-26-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
22149-26-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5405
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5405
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40176677
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40176677
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 244-806-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 244-806-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucoerysolin potassium salt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucoerysolin potassium salt
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucopyranose, 1-thio-, 1-(5-(methylsulfonyl)valerohydroximate) NO-(hydrogen sulfate), monopotassium salt, beta-D-
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucopyranose, 1-thio-, 1-(5-(methylsulfonyl)valerohydroximate) NO-(hydrogen sulfate), monopotassium salt, beta-D-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfonyl)-N-(sulfooxy)pentanimidate), potassium
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfonyl)-N-(sulfooxy)pentanimidate), potassium
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-S-(5-(methylsulfonyl)-N-(sulfonatooxy)pentanimidoyl)-1-thio-beta-D-glucopyranose1-S-[5-(methylsulfonyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose22149-26-4CHEBI:5405DTXSID40176677EINECS 244-806-2Glucoerysolin potassium saltGlucopyranose, 1-thio-, 1-(5-(methylsulfonyl)valerohydroximate) NO-(hydrogen sulfate), monopotassium salt, beta-D-beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfonyl)-N-(sulfooxy)pentanimidate), potassium
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028021
Tcmid
8595
Pub Chem
10152964956841026
Tcmbank
TCMBANKIN007969
Etcm Ingredient
Glucoerysolin
Itcmdb Generated
ITX-INGREDIENT-5A2A40DA06E0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H23NO11S3.K/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12;/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22);/q;+1/p-1/b13-8+;/t7-,9-,10+,11-,12+;/m1./s1
Mol Wt
491.6030000000001
Smiles
CS(=O)(=O)CCCCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]
Mol Log P
-5.471299999999994
In Ch Ikey
MRWGDPZZBCERIT-DHPXDJSUSA-M
Num Hdonors
4
Drug Likeness
0.045
Num Hacceptors
13
Isomeric Smiles
CS(=O)(=O)CCCC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+]
Canonical Smiles
CS(=O)(=O)CCCCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]
Herb Alias Names
Glucoerysolin potassium salt22149-26-4EINECS 244-806-2beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfonyl)-N-(sulfooxy)pentanimidate), potassiumGlucopyranose, 1-thio-, 1-(5-(methylsulfonyl)valerohydroximate) NO-(hydrogen sulfate), monopotassium salt, beta-D-CHEBI:5405DTXSID401766771-S-(5-(methylsulfonyl)-N-(sulfonatooxy)pentanimidoyl)-1-thio-beta-D-glucopyranose1-S-[5-(methylsulfonyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose
Molecular Weight
452.040
Molecular Weight
491.6 g/mol
Molecular Formula
C12H22NO11S3-
Molecular Formula
C12H22KNO11S3
Molecular Formula
C12H22KNO11S3
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.084