ITCMDBv1
IngredientID 2032

2-hydroxypent-4-enylglucosinate

C12H21NO10S2

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2032
Core Entity Id
5448
Source Entity Count
1
Preferred Name
2-hydroxypent-4-enylglucosinate
Name En
Pubchem Id
9548636
Smiles Canonical
C=CCC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O
Molecular Formula
C12H21NO10S2
Molecular Weight
403.4310
Inchikey
ZEGLQSKFSKZGRO-FYRHTRITSA-N
Inchi
InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/b13-8+/t6?,7-,9-,10+,11-,12+/m1/s1
Isomeric Smiles
C=CCC(C/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.0205
Num H Donors
6
Num H Acceptors
11
Num Rotatable Bonds
8
Drug Likeness
0.0860
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
2-Hydroxypent-4-enylglucosinate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Hydroxypent-4-enylglucosinate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxypent-4-enylglucosinate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-hydroxypent-4-enylglucosinate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
芥菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIE CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
India Mustard
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-S-[3-hydroxy-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
1-S-[3-hydroxy-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-S-[3-hydroxy-N-(sulfooxy)hex-5-enimidoyl]-1-thio-beta-S-glucopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-S-[3-hydroxy-N-(sulfooxy)hex-5-enimidoyl]-1-thio-beta-S-glucopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
19764-03-5
Role
alias
Source
HERB_v2
Preferred
No
Name
19764-03-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-4-pentenyl glucosinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-4-pentenyl glucosinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxypent-4-enylglucosinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxypent-4-enylglucosinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:79349
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:79349
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gluconapoleiferin
Role
alias
Source
HERB_v2
Preferred
No
Name
Gluconapoleiferin
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxyhex-5-enimidothioate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxyhex-5-enimidothioate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

芥菜JIE CAIIndia Mustard1-S-[3-hydroxy-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose1-S-[3-hydroxy-N-(sulfooxy)hex-5-enimidoyl]-1-thio-beta-S-glucopyranose19764-03-52-Hydroxy-4-pentenyl glucosinolate2-hydroxypent-4-enylglucosinolateCHEBI:79349Gluconapoleiferin[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxyhex-5-enimidothioate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005820
Tcmid
10597
Pub Chem
9548636
Tcmbank
TCMBANKIN046003
Etcm Ingredient
2-Hydroxypent-4-enylglucosinate
Itcmdb Generated
ITX-INGREDIENT-0066A6D9B85C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/b13-8+/t6?,7-,9-,10+,11-,12+/m1/s1
Mol Wt
403.4310000000001
Mol Log P
-2.020499999999999
In Ch Ikey
ZEGLQSKFSKZGRO-FYRHTRITSA-N
Tcm Name
芥菜
Tcm Name2
JIE CAI
Mol2 Path
/TCM_database/2007_3d_all/10598.mol2
Reference
660
Num Hdonors
6
Tcm Name En
India Mustard
Drug Likeness
0.086
Num Hacceptors
11
Isomeric Smiles
C=CCC(C/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Canonical Smiles
C=CCC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O
Herb Alias Names
Gluconapoleiferin1-S-[3-hydroxy-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose2-hydroxypent-4-enylglucosinolate2-Hydroxy-4-pentenyl glucosinolateCHEBI:7934919764-03-51-S-[3-hydroxy-N-(sulfooxy)hex-5-enimidoyl]-1-thio-beta-S-glucopyranose[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxyhex-5-enimidothioate
Molecular Weight
403.060
Molecular Formula
C12H21NO10S2
Molecular Formula
C12H21NO10S2
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.171
Quantitative Estimate Of Drug Likeness（Qed）
0.086