IngredientID 33374

Sinapine

C16H24NO5+

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: 12Ingredient: 1Reference: 1Target: 1Links: 14

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33374
Core Entity Id: 40289
Source Entity Count: 1
Preferred Name: Sinapine
Name En
Pubchem Id: 5280385
Smiles Canonical: O(C(=O)\C([H])=C([H])\c1c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c1[H])C([H])([H])C([H])([H])N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H].N#CS
Molecular Formula: C16H24NO5+
Molecular Weight: 310.3700
Inchikey: HUJXHFRXWWGYQH-UHFFFAOYSA-O
Inchi: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
Isomeric Smiles: C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC
Cas Id: 18696-26-9
Ob Score: 1.2120
Mol Logp: 1.6720
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 7
Drug Likeness: 0.4710
Polar Surface Area: 128.0000
Molecular Volume: 254.0000
Alogp: 3.0000

Names

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

Name

Sinapine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Sinapine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sinapine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sinapine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sinapine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

白芥子

Role

TCM_name

Source

TCMBank

Preferred

Name

Sinapis alba

Role

TCM_name2

Source

TCMBank

Preferred

Name

BAI JIE ZI

Role

TCM_name_en

Source

TCMBank

Preferred

Name

09211A0HHL

Role

alias

Source

TCMBank

Preferred

Name

18696-26-9

Role

alias

Source

HERB_v2

Preferred

Name

18696-26-9

Role

alias

Source

itcmdb_public

Preferred

Name

18696-26-9

Role

alias

Source

TCMBank

Preferred

Name

2-((3-(4-Hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-N,N,N-trimethylethanaminium

Role

alias

Source

TCMBank

Preferred

Name

2-((3-(4-Hydroxy-3,5-dimethoxyphenyl)acryloyl)oxy)-N,N,N-trimethylethanaminium

Role

alias

Source

TCMBank

Preferred

Name

2-(4-hydroxy-3,5-dimethoxycinnamoyloxy)-N,N,N-trimethylethanaminium

Role

alias

Source

TCMBank

Preferred

Name

2-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-N,N,N-trimethylethanaminium

Role

alias

Source

TCMBank

Preferred

Name

2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium

Role

alias

Source

TCMBank

Preferred

Name

4-Hydroxy-3,5-dimethoxycinnamate choline

Role

alias

Source

TCMBank

Preferred

Name

8262AH

Role

alias

Source

TCMBank

Preferred

Name

AC1NQWZ5

Role

alias

Source

TCMBank

Preferred

Name

AC1Q65Q4

Role

alias

Source

TCMBank

Preferred

Name

ACon1_000255

Role

alias

Source

TCMBank

Preferred

Name

AK676101

Role

alias

Source

TCMBank

Preferred

Name

AKOS030626997

Role

alias

Source

TCMBank

Preferred

Name

BG01022959

Role

alias

Source

TCMBank

Preferred

Name

BRD-K21295184-064-01-0

Role

alias

Source

TCMBank

Preferred

Name

C00933

Role

alias

Source

TCMBank

Preferred

Name

C16H24NO5

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:16353

Role

alias

Source

TCMBank

Preferred

Name

DTXSID10171957

Role

alias

Source

TCMBank

Preferred

Name

Ethanaminium, 2-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-N,N,N-trimethyl-

Role

alias

Source

TCMBank

Preferred

Name

Ethanaminium,2-[[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-N,N,N-trimethyl-

Role

alias

Source

TCMBank

Preferred

Name

MCULE-2468175287

Role

alias

Source

TCMBank

Preferred

Name

MEGxp0_001763

Role

alias

Source

TCMBank

Preferred

Name

MolPort-019-904-083

Role

alias

Source

TCMBank

Preferred

Name

O-sinapoylcholine

Role

alias

Source

TCMBank

Preferred

Name

O-sinapoylcholine

Role

alias

Source

HERB_v2

Preferred

Name

O-sinapoylcholine

Role

alias

Source

itcmdb_public

Preferred

Name

Q-100224

Role

alias

Source

TCMBank

Preferred

Name

Sinapine

Role

alias

Source

TCMBank

Preferred

Name

Sinapine [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

Sinapine [MI]

Role

alias

Source

HERB_v2

Preferred

Name

Sinapine bisulphate

Role

alias

Source

TCMBank

Preferred

Name

Sinapine cation

Role

alias

Source

HERB_v2

Preferred

Name

Sinapine cation

Role

alias

Source

itcmdb_public

Preferred

Name

Sinapine ion

Role

alias

Source

itcmdb_public

Preferred

Name

Sinapine ion

Role

alias

Source

HERB_v2

Preferred

Name

Sinapoylcholine

Role

alias

Source

HERB_v2

Preferred

Name

Sinapoylcholine

Role

alias

Source

TCMBank

Preferred

Name

Sinapoylcholine

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-09211A0HHL

Role

alias

Source

TCMBank

Preferred

Name

ZINC1532786

Role

alias

Source

TCMBank

Preferred

Name

sinapic acid choline ester

Role

alias

Source

TCMBank

Preferred

Name

sinapin

Role

alias

Source

itcmdb_public

Preferred

Name

sinapin

Role

alias

Source

HERB_v2

Preferred

Name

trans-Sinapine

Role

alias

Source

itcmdb_public

Preferred

Name

trans-Sinapine

Role

alias

Source

HERB_v2

Preferred

Name

trans-Sinapoylcholine

Role

alias

Source

itcmdb_public

Preferred

Name

trans-Sinapoylcholine

Role

alias

Source

HERB_v2

Preferred

Name

9.化痰止咳平喘药(34-34)

Role

level1_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.温化寒痰药(8-8)

Role

level2_name

Source

TCMBank

Preferred

Name

cold-phlegm resolving and warming medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

白芥子;芥菜;芥子;莱菔子

Role

TCM_name

Source

TCMBank

Preferred

Name

BAI JIE ZI;JIE CAI;JIE ZI;CAI FU ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

White Mustard Seed;India Mustard Seed;Garden Radish Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

白芥子Sinapis albaBAI JIE ZI09211A0HHL18696-26-92-((3-(4-Hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-N,N,N-trimethylethanaminium2-((3-(4-Hydroxy-3,5-dimethoxyphenyl)acryloyl)oxy)-N,N,N-trimethylethanaminium2-(4-hydroxy-3,5-dimethoxycinnamoyloxy)-N,N,N-trimethylethanaminium2-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-N,N,N-trimethylethanaminium2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium4-Hydroxy-3,5-dimethoxycinnamate choline8262AHAC1NQWZ5AC1Q65Q4ACon1_000255AK676101AKOS030626997BG01022959BRD-K21295184-064-01-0C00933C16H24NO5CHEBI:16353DTXSID10171957Ethanaminium, 2-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-N,N,N-trimethyl-Ethanaminium,2-[[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-N,N,N-trimethyl-MCULE-2468175287MEGxp0_001763MolPort-019-904-083O-sinapoylcholineQ-100224Sinapine [MI]Sinapine bisulphateSinapine cationSinapine ionSinapoylcholineUNII-09211A0HHLZINC1532786sinapic acid choline estersinapintrans-Sinapinetrans-Sinapoylcholine9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal白芥子;芥菜;芥子;莱菔子BAI JIE ZI;JIE CAI;JIE ZI;CAI FU ZIWhite Mustard Seed;India Mustard Seed;Garden Radish Seed

Cross References

Trusted external identifiers retained for this final record.

Cas

18696-26-9

Herb

HBIN044064

Tcmid

1990124512

Tcmsp

MOL010680

Sym Map

SMIT00307

Tcm Id

23908947

Pub Chem

5280385

Tcmbank

TCMBANKIN045930TCMBANKIN051512

Etcm Ingredient

Sinapine

Itcmdb Generated

ITX-INGREDIENT-9581A2CF200C

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1

Mol Wt

310.3700000000001

Cas Id

18696-26-9

Smiles

O(C(=O)\C([H])=C([H])\c1c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c1[H])C([H])([H])C([H])([H])N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H].N#CS

37 Flag

C Count

Mol Log P

1.672

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

HUJXHFRXWWGYQH-UHFFFAOYSA-O

Ob Score

1.2121.212337951.212338

Suppress

Tcm Name

白芥子

Tcm Name2

Sinapis alba

Mol2 Path

/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/白芥子/Sinapis alba/structure/Sinapine.mol2

Reference

Num Hdonors

Tcm Name En

BAI JIE ZI

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

1.温化寒痰药(8-8)

Num H Donors

Drug Likeness

0.471

Num Hacceptors

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

cold-phlegm resolving and warming medicinal

Isomeric Smiles

C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC

Molecule Weight

310.41

Num H Acceptors

Canonical Smiles

C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC

Herb Alias Names

18696-26-9O-sinapoylcholineSinapoylcholinesinapinSinapine cationSinapine ionSinapine [MI]trans-Sinapoylcholinetrans-Sinapine

Molecular Weight

310.160

Molecular Volume

254

Molecular Weight

370

Molecule Formula

C16H24NO5

Molecular Formula

C16H24NO5+

Molecular Formula

C17H25N2O5S

Molecular Formula

C16H24NO5+

Num Rotatable Bonds

Molecular Polar Surface Area

128

Fda Maximum Daily Dose (Fdamdd)

0.621

Quantitative Estimate Of Drug Likeness（Qed）

0.471