IngredientID 13326

Cadabine

C7H13NO2

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Herb: 12Ingredient: 1Reference: 5Target: 11Links: 28

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13326
Core Entity Id: 17980
Source Entity Count: 1
Preferred Name: Cadabine
Name En
Pubchem Id: 115244
Smiles Canonical: C1([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])O)N(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]
Molecular Formula: C7H13NO2
Molecular Weight: 143.1860
Inchikey: CMUNUTVVOOHQPW-LURJTMIESA-N
Inchi: InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
Isomeric Smiles: C[N+]1(CCC[C@H]1C(=O)[O-])C
Cas Id: 471-87-4
Ob Score: 0.2680
Mol Logp: -1.0249
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 1
Drug Likeness: 0.4410
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Stachydrine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cadabine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cadabine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Stachydrine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Stachydrine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Stachydrine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Stachydrine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

cadabine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

老鼠瓜

Role

TCM_name

Source

TCMBank

Preferred

Name

LAO SHU GUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Caper

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Stachydrine

Role

alias

Source

TCMBank

Preferred

Name

(-)-Stachydrine

Role

alias

Source

SymMap_v2

Preferred

Name

(2S)-1,1-DIMETHYL-1??-PYRROLIDINE-2-CARBOXYLIC ACID

Role

alias

Source

SymMap_v2

Preferred

Name

(2S)-1,1-DIMETHYL-1??-PYRROLIDINE-2-CARBOXYLIC ACID

Role

alias

Source

TCMBank

Preferred

Name

(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid

Role

alias

Source

SymMap_v2

Preferred

Name

(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(2S)-2-carboxy-1,1-dimethylpyrrolidinium

Role

alias

Source

SymMap_v2

Preferred

Name

(2S)-2-carboxy-1,1-dimethylpyrrolidinium

Role

alias

Source

TCMBank

Preferred

Name

(S)-1,1-Dimethylpyrrolidin-1-ium-2-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

(S)-1,1-Dimethylpyrrolidin-1-ium-2-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-2-Carboxylato-1,1-dimethylpyrrolidinium

Role

alias

Source

itcmdb_public

Preferred

Name

(S)-2-Carboxylato-1,1-dimethylpyrrolidinium

Role

alias

Source

HERB_v2

Preferred

Name

(S)-2-carboxy-1,1-dimethylpyrrolidinium

Role

alias

Source

SymMap_v2

Preferred

Name

(S)-2-carboxy-1,1-dimethylpyrrolidinium

Role

alias

Source

TCMBank

Preferred

Name

1,1-DIMETHYL-PROLINIUM

Role

alias

Source

SymMap_v2

Preferred

Name

1,1-DIMETHYL-PROLINIUM

Role

alias

Source

TCMBank

Preferred

Name

104622-EP2301932A1

Role

alias

Source

TCMBank

Preferred

Name

104622-EP2301932A1

Role

alias

Source

SymMap_v2

Preferred

Name

1sw1

Role

alias

Source

TCMBank

Preferred

Name

1sw1

Role

alias

Source

SymMap_v2

Preferred

Name

2b4m

Role

alias

Source

SymMap_v2

Preferred

Name

2b4m

Role

alias

Source

TCMBank

Preferred

Name

471-87-4

Role

alias

Source

itcmdb_public

Preferred

Name

471-87-4

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9LTA

Role

alias

Source

SymMap_v2

Preferred

Name

AC1L9LTA

Role

alias

Source

TCMBank

Preferred

Name

AJ-38211

Role

alias

Source

TCMBank

Preferred

Name

AJ-38211

Role

alias

Source

SymMap_v2

Preferred

Name

BPBio1_000644

Role

alias

Source

TCMBank

Preferred

Name

BPBio1_000644

Role

alias

Source

SymMap_v2

Preferred

Name

BSPBio_000584

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_000584

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:44813

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:44813

Role

alias

Source

SymMap_v2

Preferred

Name

L-proline betaine

Role

alias

Source

HERB_v2

Preferred

Name

L-proline betaine

Role

alias

Source

itcmdb_public

Preferred

Name

L-stachydrine

Role

alias

Source

HERB_v2

Preferred

Name

L-stachydrine

Role

alias

Source

itcmdb_public

Preferred

Name

N,N-dimethyl-L-proline

Role

alias

Source

HERB_v2

Preferred

Name

N,N-dimethyl-L-proline

Role

alias

Source

itcmdb_public

Preferred

Name

N,N-dimethyl-L-prolinium

Role

alias

Source

TCMBank

Preferred

Name

N,N-dimethyl-L-prolinium

Role

alias

Source

SymMap_v2

Preferred

Name

Prestwick0_000622

Role

alias

Source

TCMBank

Preferred

Name

Prestwick0_000622

Role

alias

Source

SymMap_v2

Preferred

Name

Prestwick1_000622

Role

alias

Source

SymMap_v2

Preferred

Name

Prestwick1_000622

Role

alias

Source

TCMBank

Preferred

Name

Prestwick2_000622

Role

alias

Source

TCMBank

Preferred

Name

Prestwick2_000622

Role

alias

Source

SymMap_v2

Preferred

Name

Prestwick3_000622

Role

alias

Source

SymMap_v2

Preferred

Name

Prestwick3_000622

Role

alias

Source

TCMBank

Preferred

Name

SC-20792

Role

alias

Source

SymMap_v2

Preferred

Name

SC-20792

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL578113

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL578113

Role

alias

Source

TCMBank

Preferred

Name

SPBio_002803

Role

alias

Source

TCMBank

Preferred

Name

SPBio_002803

Role

alias

Source

SymMap_v2

Preferred

Name

SR-05000002246

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002246

Role

alias

Source

SymMap_v2

Preferred

Name

SR-05000002246-2

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002246-2

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC2528042

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC2528042

Role

alias

Source

TCMBank

Preferred

Name

dimethylproline

Role

alias

Source

TCMBank

Preferred

Name

methyl hygrate betaine

Role

alias

Source

itcmdb_public

Preferred

Name

methyl hygrate betaine

Role

alias

Source

HERB_v2

Preferred

Name

proline betaine

Role

alias

Source

TCMBank

Preferred

Name

proline betaine

Role

alias

Source

itcmdb_public

Preferred

Name

proline betaine

Role

alias

Source

HERB_v2

Preferred

Name

stachydrine

Role

alias

Source

HERB_v2

Preferred

Name

stachydrine

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Stachydrine老鼠瓜LAO SHU GUACommon Caper(-)-Stachydrine(2S)-1,1-DIMETHYL-1??-PYRROLIDINE-2-CARBOXYLIC ACID(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid(2S)-2-carboxy-1,1-dimethylpyrrolidinium(S)-1,1-Dimethylpyrrolidin-1-ium-2-carboxylate(S)-2-Carboxylato-1,1-dimethylpyrrolidinium(S)-2-carboxy-1,1-dimethylpyrrolidinium1,1-DIMETHYL-PROLINIUM104622-EP2301932A11sw12b4m471-87-4AC1L9LTAAJ-38211BPBio1_000644BSPBio_000584CHEBI:44813L-proline betaineL-stachydrineN,N-dimethyl-L-prolineN,N-dimethyl-L-proliniumPrestwick0_000622Prestwick1_000622Prestwick2_000622Prestwick3_000622SC-20792SCHEMBL578113SPBio_002803SR-05000002246SR-05000002246-2ZINC2528042dimethylprolinemethyl hygrate betaineproline betaine

Cross References

Trusted external identifiers retained for this final record.

Cas

471-87-4

Herb

HBIN019234HBIN044690

Npass

NPC274499

Tcmid

2023834503

Tcmsp

MOL000447

Sym Map

SMIT00046

Tcm Id

136521365313944139452395323954791

Pub Chem

115244

Tcmbank

TCMBANKIN000053TCMBANKIN033545TCMBANKIN052249

Itcmdb Generated

ITX-INGREDIENT-EA6BC67D3E26

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1

Mol Wt

143.186

Smiles

C1([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])O)N(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]C[N+]1(CCCC1C(=O)[O-])C

Mol Log P

-1.024899999999999

Version

v1,v2

In Ch Ikey

CMUNUTVVOOHQPW-LURJTMIESA-N

Ob Score

0.2680.2682878470.268288

Suppress

Tcm Name

老鼠瓜

Tcm Name2

LAO SHU GUA

Mol2 Path

/TCM_database/2003_3d_all/7899.mol2

Reference

4, 658, 660, 5508;4658660

Num Hdonors

Tcm Name En

Common Caper

Drug Likeness

0.441

Num Hacceptors

Isomeric Smiles

C[N+]1(CCC[C@H]1C(=O)[O-])C

Molecule Weight

144.22

Canonical Smiles

C[N+]1(CCCC1C(=O)[O-])C

Herb Alias Names

stachydrine471-87-4proline betaineL-proline betaine(S)-1,1-Dimethylpyrrolidin-1-ium-2-carboxylatemethyl hygrate betaineN,N-dimethyl-L-proline(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylateL-stachydrine(S)-2-Carboxylato-1,1-dimethylpyrrolidinium

Molecular Weight

0143.18 g/mol

Molecule Formula

C7H13NO2

Molecular Formula

C7H13NO2C8H16NO

Molecular Formula

C7H13NO2

Num Rotatable Bonds