ITCMDBv1
IngredientID 20418

Glucoraphanin

C12H23NO10S3

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Trial: 1Herb: 8Ingredient: 1Reference: 1Target: 3Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20418
Core Entity Id
25875
Source Entity Count
1
Preferred Name
Glucoraphanin
Name En
Pubchem Id
4479912
Smiles Canonical
CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
Molecular Formula
C12H23NO10S3
Molecular Weight
437.5140
Inchikey
GMMLNKINDDUDCF-RFOBZYEESA-N
Inchi
InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1
Isomeric Smiles
CS(=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
Cas Id
Ob Score
Mol Logp
-1.7988
Num H Donors
5
Num H Acceptors
11
Num Rotatable Bonds
9
Drug Likeness
0.0900
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Glucoraphanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glucoraphanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glucoraphanin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glucoraphanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
glucoraphanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
21414-41-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
21414-41-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methylsulfinylbutyl glucosinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methylsulfinylbutyl glucosinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methylsulfinylbutyl glucosinolate
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 9055
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 9055
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucorafanin
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucorafanin
Role
alias
Source
TCMBank
Preferred
No
Name
Glucorafanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucoraphani potassium salt
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucoraphani potassium salt
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD08460269
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD08460269
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16653150
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16653150
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sulforaphane glucosinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
Sulforaphane glucosinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

21414-41-54-methylsulfinylbutyl glucosinolateCCRIS 9055GlucorafaninGlucoraphani potassium saltMFCD08460269SCHEMBL16653150Sulforaphane glucosinolate[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028034
Npass
NPC219138
Tcmid
8751
Sym Map
SMIT15636
Pub Chem
447991261229526565576602383769572359548634
Tcmbank
TCMBANKIN023699
Etcm Ingredient
Glucoraphanin
Itcmdb Generated
ITX-INGREDIENT-D1CFF9D1833D

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1
Mol Wt
437.5140000000001
Smiles
CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
Mol Log P
-1.798799999999997
Version
v1,v2
In Ch Ikey
GMMLNKINDDUDCF-RFOBZYEESA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.09
Num Hacceptors
11
Isomeric Smiles
CS(=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
Canonical Smiles
CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
Herb Alias Names
21414-41-5Glucorafanin4-methylsulfinylbutyl glucosinolateSulforaphane glucosinolateCCRIS 9055[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioateMFCD08460269Glucoraphani potassium saltSCHEMBL16653150
Molecular Weight
437.050
Molecular Weight
437.5 g/mol
Molecule Formula
C12H22NO10S3−
Molecular Formula
C12H23NO10S3
Molecular Formula
C12H23NO10S3
Molecular Formula
C12H23NO10S3
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.033
Quantitative Estimate Of Drug Likeness（Qed）
0.068