Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Reference: 12Target: 12Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6232
- Core Entity Id
- 10108
- Source Entity Count
- 1
- Preferred Name
- Sulforathane
- Name En
- Pubchem Id
- 10419733
- Smiles Canonical
- CS(=O)CCCCN=C=S
- Molecular Formula
- C6H11NOS2
- Molecular Weight
- 177.2940
- Inchikey
- SUVMJBTUFCVSAD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
- Isomeric Smiles
- CS(=O)CCCCN=C=S
- Cas Id
- Ob Score
- Mol Logp
- 1.2479
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3590
- Polar Surface Area
- 80.7300
- Molecular Volume
- 139.6000
- Alogp
- 1.1570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Methylsulfinyl Butyl Isothiocyanate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Methylsulfinyl Butyl Isothiocyanate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-Methylsulfinyl butyl isothiocyanate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-methylsulfinyl butyl isothiocyanate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-methylsulfinyl butyl isothiocyanate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-methylsulfinyl butyl isothiocyanate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sulforathane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sulforathane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sulforathane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
毛独行菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
毛独行菜; 甘蓝; 群心菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO DU XING CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MAO DU XING CAI; GAN LAN; QUN XIN CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hoary Pepperwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Hoary Pepperwort; Cabbage; Common Cardaria
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)1-Isothiocyanato-4R-methylsulfinyl)butane
Role
alias
Source
TCMBank
Preferred
No
Name
(-)1-Isothiocyanato-4R-methylsulfinyl)butane
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Isothiocyanato-4-(methylsulfinyl)butane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Isothiocyanato-4-(methylsulfinyl)butane
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Isothiocyanato-4-(methylsulfinyl)butane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Isothiocyanato-4-(methylsulfinyl)butane #
Role
alias
Source
TCMBank
Preferred
No
Name
1-isothiocyanato-4-methanesulfinylbutane
Role
alias
Source
TCMBank
Preferred
No
Name
1-isothiocyanato-4-methanesulfinylbutane
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-(Methylsulfinyl)Butyl Isothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
4-(Methylsulfinyl)Butyl Isothiocyanate
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Methylsulfinylbutyl isothiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylsulfinylbutyl isothiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-isothiocyanatobutyl methyl sulfoxide
Role
alias
Source
TCMBank
Preferred
No
Name
4-isothiocyanatobutyl methyl sulfoxide
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-methylsulphinylbutyl glucosinolate
Role
alias
Source
TCMBank
Preferred
No
Name
4-methylsulphinylbutyl glucosinolate
Role
alias
Source
SymMap_v2
Preferred
No
Name
4478-93-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4478-93-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4478-93-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
4478-93-7
Role
alias
Source
TCMBank
Preferred
No
Name
478S937
Role
alias
Source
SymMap_v2
Preferred
No
Name
478S937
Role
alias
Source
TCMBank
Preferred
No
Name
7J94TPZ10L
Role
alias
Source
SymMap_v2
Preferred
No
Name
7J94TPZ10L
Role
alias
Source
TCMBank
Preferred
No
Name
AB1008924
Role
alias
Source
TCMBank
Preferred
No
Name
AB1008924
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L1K5N
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1K5N
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q7EXG
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7EXG
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK548473
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK548473
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006282481
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS006282481
Role
alias
Source
TCMBank
Preferred
No
Name
API0015875
Role
alias
Source
SymMap_v2
Preferred
No
Name
API0015875
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap4478-93-7
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap4478-93-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50073654
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50073654
Role
alias
Source
TCMBank
Preferred
No
Name
BN0741
Role
alias
Source
TCMBank
Preferred
No
Name
BN0741
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRD-A58955223-001-02-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRD-A58955223-001-02-0
Role
alias
Source
TCMBank
Preferred
No
Name
Broccoli sprout extracts
Role
alias
Source
SymMap_v2
Preferred
No
Name
Broccoli sprout extracts
Role
alias
Source
TCMBank
Preferred
No
Name
Butane, 1-isothiocyanato-4-((S)-methylsulfinyl)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Butane, 1-isothiocyanato-4-((S)-methylsulfinyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Butane, 1-isothiocyanato-4-(methylsulfinyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butane, 1-isothiocyanato-4-(methylsulfinyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butane, 1-isothiocyanato-4-(methylsulfinyl)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Butane, 1-isothiocyanato-4-(methylsulfinyl)-, (S)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Butane, 1-isothiocyanato-4-(methylsulfinyl)-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
Butane,1-isothiocyanato-4-(methylsulfinyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Butane,1-isothiocyanato-4-[(R)-methylsulfinyl]-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Butane,1-isothiocyanato-4-[(R)-methylsulfinyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
C6H11NOS2
Role
alias
Source
SymMap_v2
Preferred
No
Name
C6H11NOS2
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 7221
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 7221
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:47807
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:47807
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL48802
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL48802
Role
alias
Source
SymMap_v2
Preferred
No
Name
CS-7809
Role
alias
Source
TCMBank
Preferred
No
Name
CS-7809
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK4I8459
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4I8459
Role
alias
Source
SymMap_v2
Preferred
No
Name
D,L-Sulforaphane
Role
alias
Source
TCMBank
Preferred
No
Name
D,L-Sulforaphane
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Sulforaphane
Role
alias
Source
SymMap_v2
Preferred
No
Name
DL-Sulforaphane
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-Sulforaphane, >=90% (HPLC), synthetic, liquid
Role
alias
Source
TCMBank
Preferred
No
Name
DL-Sulforaphane, >=90% (HPLC), synthetic, liquid
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID8036732
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID8036732
Role
alias
Source
SymMap_v2
Preferred
No
Name
EBD8820
Role
alias
Source
TCMBank
Preferred
No
Name
EBD8820
Role
alias
Source
SymMap_v2
Preferred
No
Name
FCH834823
Role
alias
Source
SymMap_v2
Preferred
No
Name
FCH834823
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0674750
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0674750
Role
alias
Source
SymMap_v2
Preferred
No
Name
GTPL6569
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL6569
Role
alias
Source
SymMap_v2
Preferred
No
Name
HY-13755
Role
alias
Source
TCMBank
Preferred
No
Name
HY-13755
Role
alias
Source
SymMap_v2
Preferred
No
Name
I09-1948
Role
alias
Source
TCMBank
Preferred
No
Name
I09-1948
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-45925
Role
alias
Source
TCMBank
Preferred
No
Name
LS-45925
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00198068
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00198068
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD09039283
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD09039283
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-850-350
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-850-350
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC749790
Role
alias
Source
TCMBank
Preferred
No
Name
NSC749790
Role
alias
Source
SymMap_v2
Preferred
No
Name
Q-100160
Role
alias
Source
SymMap_v2
Preferred
No
Name
Q-100160
Role
alias
Source
TCMBank
Preferred
No
Name
R,S-Sulforaphane
Role
alias
Source
TCMBank
Preferred
No
Name
R,S-Sulforaphane
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL105202
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL105202
Role
alias
Source
TCMBank
Preferred
No
Name
SFN
Role
alias
Source
TCMBank
Preferred
No
Name
SFN
Role
alias
Source
SymMap_v2
Preferred
No
Name
SUVMJBTUFCVSAD-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
SUVMJBTUFCVSAD-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Sulforafan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sulforafan
Role
alias
Source
HERB_v2
Preferred
No
Name
Sulforafan
Role
alias
Source
SymMap_v2
Preferred
No
Name
Sulforafan
Role
alias
Source
TCMBank
Preferred
No
Name
Sulforaphan
Role
alias
Source
SymMap_v2
Preferred
No
Name
Sulforaphan
Role
alias
Source
TCMBank
Preferred
No
Name
Sulforaphane (unspecified)
Role
alias
Source
TCMBank
Preferred
No
Name
Sulforaphane (unspecified)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Sulforaphane Extract
Role
alias
Source
TCMBank
Preferred
No
Name
Sulforaphane Extract
Role
alias
Source
SymMap_v2
Preferred
No
Name
Sulforaphane Racemate
Role
alias
Source
TCMBank
Preferred
No
Name
Sulforaphane Racemate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Sulforaphane, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
Sulforaphane, (S)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Sulforathane
Role
alias
Source
TCMBank
Preferred
No
Name
Sulforathane
Role
alias
Source
SymMap_v2
Preferred
No
Name
Sulphoraphane
Role
alias
Source
TCMBank
Preferred
No
Name
Sulphoraphane
Role
alias
Source
SymMap_v2
Preferred
No
Name
TRA0004535
Role
alias
Source
SymMap_v2
Preferred
No
Name
TRA0004535
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-7J94TPZ10L
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-7J94TPZ10L
Role
alias
Source
TCMBank
Preferred
No
Name
VC31091
Role
alias
Source
SymMap_v2
Preferred
No
Name
VC31091
Role
alias
Source
TCMBank
Preferred
No
Name
Y0196
Role
alias
Source
SymMap_v2
Preferred
No
Name
Y0196
Role
alias
Source
TCMBank
Preferred
No
Name
methylsulfoxybutylisothiocyanate
Role
alias
Source
SymMap_v2
Preferred
No
Name
methylsulfoxybutylisothiocyanate
Role
alias
Source
TCMBank
Preferred
No
Name
sulforaphane
Role
alias
Source
TCMBank
Preferred
No
Name
sulforaphane
Role
alias
Source
itcmdb_public
Preferred
No
Name
sulforaphane
Role
alias
Source
SymMap_v2
Preferred
No
Name
sulforaphane
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Sulforaphane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L-sulforaphane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-Sulforaphane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-1-Isothiocyanato-4-(methylsulfinyl)butane
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-sulforaphane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-isothiocyanato-4-[(R)-methylsulfinyl]butane
Role
alias
Source
itcmdb_public
Preferred
No
Name
142825-10-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(R)-methylsulfinyl]butylimino-thioxo-methane
Role
alias
Source
TCMBank
Preferred
No
Name
4-isothiocyanatobutyl methyl (R)-sulfoxide
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:47808
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL128136
Role
alias
Source
HERB_v2
Preferred
No
Name
GA49J4310U
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00165894-01
Role
alias
Source
TCMBank
Preferred
No
Name
S6317_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-Methylsulfinyl Butyl Isothiocyanate毛独行菜毛独行菜; 甘蓝; 群心菜MAO DU XING CAIMAO DU XING CAI; GAN LAN; QUN XIN CAIHoary PepperwortHoary Pepperwort; Cabbage; Common Cardaria(-)1-Isothiocyanato-4R-methylsulfinyl)butane1-Isothiocyanato-4-(methylsulfinyl)butane1-Isothiocyanato-4-(methylsulfinyl)butane #1-isothiocyanato-4-methanesulfinylbutane4-(Methylsulfinyl)Butyl Isothiocyanate4-Methylsulfinylbutyl isothiocyanate4-isothiocyanatobutyl methyl sulfoxide4-methylsulphinylbutyl glucosinolate4478-93-7478S9377J94TPZ10LAB1008924AC1L1K5NAC1Q7EXGAK548473AKOS006282481API0015875Ambap4478-93-7BDBM50073654BN0741BRD-A58955223-001-02-0Broccoli sprout extractsButane, 1-isothiocyanato-4-((S)-methylsulfinyl)-Butane, 1-isothiocyanato-4-(methylsulfinyl)-Butane, 1-isothiocyanato-4-(methylsulfinyl)-, (S)-Butane,1-isothiocyanato-4-(methylsulfinyl)-Butane,1-isothiocyanato-4-[(R)-methylsulfinyl]-C6H11NOS2CCRIS 7221CHEBI:47807CHEMBL48802CS-7809CTK4I8459D,L-SulforaphaneDL-SulforaphaneDL-Sulforaphane, >=90% (HPLC), synthetic, liquidDTXSID8036732EBD8820FCH834823FT-0674750GTPL6569HY-13755I09-1948LS-45925MFCD00198068MFCD09039283MolPort-003-850-350NSC749790Q-100160R,S-SulforaphaneSCHEMBL105202SFNSUVMJBTUFCVSAD-UHFFFAOYSA-NSulforafanSulforaphanSulforaphane (unspecified)Sulforaphane ExtractSulforaphane RacemateSulforaphane, (S)-SulphoraphaneTRA0004535UNII-7J94TPZ10LVC31091Y0196methylsulfoxybutylisothiocyanatesulforaphaneL-Sulforaphane(-)-Sulforaphane(R)-1-Isothiocyanato-4-(methylsulfinyl)butane(R)-sulforaphane1-isothiocyanato-4-[(R)-methylsulfinyl]butane142825-10-34-[(R)-methylsulfinyl]butylimino-thioxo-methane4-isothiocyanatobutyl methyl (R)-sulfoxideCHEBI:47808CHEMBL128136GA49J4310UNCGC00165894-01S6317_SIGMA
Cross References
Trusted external identifiers retained for this final record.
Cas
142825-10-3
Hit
C0421
Herb
HBIN010721HBIN045133HBIN045135HBIN033613
Npass
NPC105023NPC292366NPC171713
Tcmid
1472020462
Tcmsp
MOL008388
Sym Map
SMIT16711SMIT09691
Tcm Id
23980
Pub Chem
1041973353509577379
Tcmbank
TCMBANKIN022495TCMBANKIN032010TCMBANKIN053359TCMBANKIN061938TCMBANKIN036234
Etcm Ingredient
4-Methylsulfinyl butyl isothiocyanate
Itcmdb Generated
ITX-INGREDIENT-312A80A1467CITX-INGREDIENT-3C040AEA37D0ITX-INGREDIENT-823ED9BFA268
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.92192
Jx
2.85233
Jy
3.04323
Bic
0.81505
Cic
0.39999
Phi
7.02642
Sic
0.87958
Log D
1.053
Sc 0
10
Sc 1
9
Sc 2
9
Type
Other ingredients
Alog P
1.157
Chi 0
7.81999
Chi 1
4.77005
Chi 2
3.59673
In Ch I
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
Mol Wt
177.294
Pmi X
14.3608
Energy
10.85
Sc 3 C
1
Sc 3 P
7
Smiles
C([H])([H])([H])S(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C=SCS(=O)CCCCN=C=S
Zagreb
36
Chi 3 C
0.40824
Chi 3 P
1.88502
Chi V 0
7.63337
Chi V 1
5.24297
Chi V 2
3.69463
Kappa 1
10
Kappa 2
7.11111
Kappa 3
9.14285
Mol Log P
1.2479
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
49.427
Chi 3 Ch
0
Dipole X
-4.05657
Dipole Y
-2.56345
Dipole Z
-0.24259
Iac Mean
1.74643
In Ch Ikey
SUVMJBTUFCVSAD-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
毛独行菜毛独行菜; 甘蓝; 群心菜
Admet Bbb
-0.249
Chi V 3 C
0.35355
Chi V 3 P
2.00895
Es Sum D O
10.52
Es Sum T N
0
E Adj Equ
61.9006
E Adj Mag
75.0586
Hba Count
2
Hbd Count
0
Iac Total
36.6751
Jurs Rasa
0.77731
Jurs Rncg
0.55648
Jurs Rncs
26.8316
Jurs Rpcg
0.87447
Jurs Rpcs
13.7284
Jurs Rpsa
0.22268
Jurs Sasa
369.52
Jurs Tasa
287.233
Jurs Tpsa
82.287
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
51.3952
Shadow Xz
42.54
Shadow Yz
15.1062
Shadow Nu
3.94191
Tcm Name2
MAO DU XING CAIMAO DU XING CAI; GAN LAN; QUN XIN CAI
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/5846.mol2/TCM_database/2007_3d_all/20478.mol2
Reference
1521, 1582661, 1322
Chi V 3 Ch
0
Dipole Mag
4.80476
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
2.288
Es Sum Ds N
3.734
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.95
Kappa 2 Am
7.06173
Kappa 3 Am
9.09388
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
Es Sum S Ch3
1.71
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-233.299
Jurs Dpsa 3
59.9256
Jurs Fnsa 1
0.81567
Jurs Fnsa 2
-0.91033
Jurs Fnsa 3
-0.12277
Jurs Fpsa 1
0.18432
Jurs Fpsa 2
0.15812
Jurs Fpsa 3
0.0394
Jurs Pnsa 1
301.41
Jurs Pnsa 2
-336.384
Jurs Pnsa 3
-45.3637
Jurs Ppsa 1
68.1101
Jurs Ppsa 3
14.562
Jurs Wnsa 1
111.377
Jurs Wnsa 2
-124.301
Jurs Wnsa 3
-16.7628
Jurs Wpsa 1
25.168
Jurs Wpsa 3
5.38092
Num Pi Bonds
0
Tcm Name En
Hoary PepperwortHoary Pepperwort; Cabbage; Common Cardaria
Admet Psa 2 D
28.624
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
1
Es Count Ds N
1
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.417
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
1.157
Admet Ext Ppb
-3.72726
Drug Likeness
0.359
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
0
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
3
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
3.4422
Shadow Xyfrac
0.625
Shadow Xzfrac
0.81725
Shadow Yzfrac
0.72413
Strain Energy
2.93
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
177.028
Molecular Sasa
348.769
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3243
Shadow Ylength
5.74074
Shadow Zlength
3.63384
Admet Bbb Level
2
Isomeric Smiles
CS(=O)CCCCN=C=S
Molecular Savol
319.118
Molecule Weight
177.32
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.52412
Admet Solubility
-1.174
Canonical Smiles
CS(=O)CCCCN=C=S
Herb Alias Names
sulforaphane4478-93-7DL-Sulforaphane1-Isothiocyanato-4-(methylsulfinyl)butaneD,L-SulforaphaneSulforafan1-isothiocyanato-4-methylsulfinylbutane1-Isothiocyanato-4-(methylsulfinyl)-butaneButane, 1-isothiocyanato-4-(methylsulfinyl)-4-Methylsulfinylbutyl isothiocyanate
Minimized Energy
7.92
Molecular Weight
177.030
Molecular Volume
139.6
Molecular Weight
177.288177.3 g/mol
Num Macro Chains
0
Molecular Formula
C6H11NOS2
Molecular Formula
C6H11NOS2
Molecular Formula
C6H11NOS2
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
147.287
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.934
Admet Ext Hepatotoxic
-2.33722
Admet Unknown Alog P98
0
Molecular Surface Area
201.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
80.73
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.422
Admet Ext Ppb Applicability#Md
9.41557
Fda Maximum Daily Dose (Fdamdd)
0.298
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4776
Admet Ext Ppb Applicability#Mdpvalue
0.983187
Molecular Fractional Polar Surface Area
0.4
Admet Ext Hepatotoxic Applicability#Md
8.3572
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000096
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.766356
Quantitative Estimate Of Drug Likeness（Qed）
0.274