ITCMDBv1
IngredientID 20400

Glucobrassicin-1-sulzonate

C16H19N2O12S3-

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Relationship Network

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Herb: 8Ingredient: 1Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20400
Core Entity Id
25855
Source Entity Count
1
Preferred Name
Glucobrassicin-1-sulzonate
Name En
Pubchem Id
9601102
Smiles Canonical
C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)CC(=NOS(=O)(=O)[O-])SC3C(C(C(C(O3)CO)O)O)O
Molecular Formula
C16H19N2O12S3-
Molecular Weight
527.5310
Inchikey
JZFQZINWXSEVSO-URUUWQEUSA-M
Inchi
InChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/p-1/b17-12-/t11-,13-,14+,15-,16+/m1/s1
Isomeric Smiles
C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)C/C(=N/OS(=O)(=O)[O-])/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-1.8419
Num H Donors
5
Num H Acceptors
14
Num Rotatable Bonds
7
Drug Likeness
0.0880
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Glucobrassicin-1-Sulzonate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glucobrassicin-1-sulzonate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glucobrassicin-1-sulzonate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
glucobrassicin-1-sulzonate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-S-[2-(1-sulfo-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose
Role
alias
Source
TCMBank
Preferred
No
Name
1-S-[2-(1-sulfo-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-S-[2-(1-sulfo-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:79365
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:79365
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:79365
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(Z)-[2-(1-Sulfoindol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(Z)-[2-(1-Sulfoindol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
Role
alias
Source
HERB_v2
Preferred
No
Name
sulfoglucobrassicin(1-)
Role
alias
Source
HERB_v2
Preferred
No
Name
sulfoglucobrassicin(1-)
Role
alias
Source
TCMBank
Preferred
No
Name
sulfoglucobrassicin(1-)
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-S-[2-(1-sulfo-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranoseCHEBI:79365[(Z)-[2-(1-Sulfoindol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfatesulfoglucobrassicin(1-)

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028009
Npass
NPC75717
Tcmid
251388589
Sym Map
SMIT02433SMIT02594
Tcm Id
3973
Pub Chem
9601102
Tcmbank
TCMBANKIN036401

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/p-1/b17-12-/t11-,13-,14+,15-,16+/m1/s1
Mol Wt
527.5310000000002
Smiles
C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)CC(=NOS(=O)(=O)[O-])SC3C(C(C(C(O3)CO)O)O)O
Mol Log P
-1.841899999999999
Version
v1,v2
In Ch Ikey
JZFQZINWXSEVSO-URUUWQEUSA-M
Suppress
1
Num Hdonors
5
Drug Likeness
0.088
Num Hacceptors
14
Isomeric Smiles
C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)C/C(=N/OS(=O)(=O)[O-])/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
C1=CC=C2C(=C1)C(=CN2S(=O)(=O)O)CC(=NOS(=O)(=O)[O-])SC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
1-S-[2-(1-sulfo-1H-indol-3-yl)-N-(sulfonatooxy)ethanimidoyl]-1-thio-beta-D-glucopyranosesulfoglucobrassicin(1-)CHEBI:79365[(Z)-[2-(1-Sulfoindol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
Molecular Weight
527.5 g/mol
Molecule Formula
C16H20N2O12S3
Molecular Formula
C16H19N2O12S3-
Molecular Formula
C16H19N2O12S3-
Num Rotatable Bonds
7
Link Ingredient Id
2433.0