ITCMDBv1
IngredientID 31625

Raphanin

C6H9NOS2

Back to Browse

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: 1Reference: 2Links: 9
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31625
Core Entity Id
38340
Source Entity Count
1
Preferred Name
Raphanin
Name En
Pubchem Id
6433206
Smiles Canonical
CS(=O)C=CCCN=C=S
Molecular Formula
C6H9NOS2
Molecular Weight
175.2780
Inchikey
QKGJFQMGPDVOQE-HWKANZROSA-N
Inchi
InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+
Isomeric Smiles
CS(=O)/C=C/CCN=C=S
Cas Id
592-95-0
Ob Score
61.4720
Mol Logp
1.3715
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
4
Drug Likeness
0.3670
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Raphanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Raphanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Raphanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Raphanin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Raphanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
莱菔子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LAI FU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garden Radish Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-4-isothiocyanato-1-methylsulfinylbut-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-4-isothiocyanato-1-methylsulfinylbut-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(E)-Sulforaphene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(E)-Sulforaphene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methylsulfinylbutenyl isothiocyante
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methylsulfinylbutenyl isothiocyante
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Isothiocyanato-1-(methylsulfinyl)-1-butene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Isothiocyanato-1-(methylsulfinyl)-1-butene
Role
alias
Source
itcmdb_public
Preferred
No
Name
592-95-0
Role
alias
Source
HERB_v2
Preferred
No
Name
592-95-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sulforaphen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sulforaphen
Role
alias
Source
HERB_v2
Preferred
No
Name
Sulforaphene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sulforaphene
Role
alias
Source
HERB_v2
Preferred
No
Name
Sulphoraphen
Role
alias
Source
HERB_v2
Preferred
No
Name
Sulphoraphen
Role
alias
Source
itcmdb_public
Preferred
No
Name
sulphoraphene
Role
alias
Source
HERB_v2
Preferred
No
Name
sulphoraphene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)4-Isothiocyanato-4R-methylsulfinyl)-1-butene
Role
alias
Source
TCMBank
Preferred
No
Name
(1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-4-Isothiocyanato-1-methylsulfinyl-1-butene
Role
alias
Source
TCMBank
Preferred
No
Name
1-Butene, 4-isothiocyanato-1-(methylsulfinyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
1-Butene, 4-isothiocyanato-1-(methylsulfinyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
13001-81-5
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methylsulfinyl-3-butenyl-isothiocyanat (Sulphoraphen)
Role
alias
Source
TCMBank
Preferred
No
Name
4-methylsulfinyl-3-butenyl isothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
4-methylsulfinylbut-3-enylisothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
592S950
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O5FSI
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006274434
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap592-95-0
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL49659
Role
alias
Source
TCMBank
Preferred
No
Name
GRE-ITC
Role
alias
Source
TCMBank
Preferred
No
Name
ISOTHIOCYANIC ACID, 4-(METHYLSULFINYL)-3-BUTENYL ESTER
Role
alias
Source
TCMBank
Preferred
No
Name
L-SULFORAPHENE
Role
alias
Source
TCMBank
Preferred
No
Name
LS-86429
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-006-822-573
Role
alias
Source
TCMBank
Preferred
No
Name
NCO9MC39IO
Role
alias
Source
TCMBank
Preferred
No
Name
S-Sulforaphene
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2937706
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-NCO9MC39IO
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

莱菔子LAI FU ZIGarden Radish Seed(E)-4-isothiocyanato-1-methylsulfinylbut-1-ene(R)-(E)-Sulforaphene1-Methylsulfinylbutenyl isothiocyante4-Isothiocyanato-1-(methylsulfinyl)-1-butene592-95-0SulforaphenSulforapheneSulphoraphensulphoraphene(-)4-Isothiocyanato-4R-methylsulfinyl)-1-butene(1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene(E)-4-Isothiocyanato-1-methylsulfinyl-1-butene1-Butene, 4-isothiocyanato-1-(methylsulfinyl)-1-Butene, 4-isothiocyanato-1-(methylsulfinyl)- (9CI)13001-81-54-Methylsulfinyl-3-butenyl-isothiocyanat (Sulphoraphen)4-methylsulfinyl-3-butenyl isothiocyanate4-methylsulfinylbut-3-enylisothiocyanate592S950AC1O5FSIAKOS006274434Ambap592-95-0CHEMBL49659GRE-ITCISOTHIOCYANIC ACID, 4-(METHYLSULFINYL)-3-BUTENYL ESTERL-SULFORAPHENELS-86429MolPort-006-822-573NCO9MC39IOS-SulforapheneSCHEMBL2937706UNII-NCO9MC39IO

Cross References

Trusted external identifiers retained for this final record.

Cas
592-95-0
Herb
HBIN041943
Npass
NPC205586
Tcmid
1853219379
Tcmsp
MOL010679
Sym Map
SMIT00306
Tcm Id
136923770
Pub Chem
6433206
Tcmbank
TCMBANKIN000576TCMBANKIN061937
Etcm Ingredient
Raphanin
Itcmdb Generated
ITX-INGREDIENT-C962647D41B8ITX-INGREDIENT-F36D4B423CD6

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+
Mol Wt
175.278
Cas Id
592-95-0
Smiles
CS(=O)C=CCCN=C=S
Mol Log P
1.3715
Version
v1,v2
In Ch Ikey
QKGJFQMGPDVOQE-HWKANZROSA-N
Ob Score
61.47261.47237606
Suppress
0
Tcm Name
莱菔子
Tcm Name2
LAI FU ZI
Mol2 Path
/TCM_database/2007_3d_all/18547.mol2
Reference
15215501
Num Hdonors
0
Tcm Name En
Garden Radish Seed
Drug Likeness
0.367
Num Hacceptors
3
Isomeric Smiles
CS(=O)/C=C/CCN=C=S
Molecule Weight
175.3
Canonical Smiles
CS(=O)C=CCCN=C=S
Herb Alias Names
Sulforaphene592-95-0SulforaphenSulphoraphensulphoraphene4-Isothiocyanato-1-(methylsulfinyl)-1-butene(E)-4-isothiocyanato-1-methylsulfinylbut-1-ene(R)-(E)-Sulforaphene1-Methylsulfinylbutenyl isothiocyante
Molecular Weight
175.010
Molecular Weight
175.27
Molecule Formula
C6H9NOS2
Molecular Formula
C6H9NOS2
Molecular Formula
C6H9NOS2
Molecular Formula
C6H9NOS2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.317
Quantitative Estimate Of Drug Likeness（Qed）
0.280