IngredientID 15285

Coryneine

C11H18NO2+

Relationship Network

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Herb: 3Ingredient: 1Target: 3Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15285
Core Entity Id: 20155
Source Entity Count: 1
Preferred Name: Coryneine
Name En
Pubchem Id: 165581
Smiles Canonical: C[N+](C)(C)CCC1=CC(=C(C=C1)O)O
Molecular Formula: C11H18NO2+
Molecular Weight: 196.2700
Inchikey: VDTBORSEFUUDTP-UHFFFAOYSA-O
Inchi: InChI=1S/C11H17NO2/c1-12(2,3)7-6-9-4-5-10(13)11(14)8-9/h4-5,8H,6-7H2,1-3H3,(H-,13,14)/p+1
Isomeric Smiles: C[N+](C)(C)CCC1=CC(=C(C=C1)O)O
Cas Id: 7224-66-0
Ob Score: 3.5490
Mol Logp: 1.3465
Num H Donors: 2
Num H Acceptors: 2
Num Rotatable Bonds: 3
Drug Likeness: 0.5660
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Coryneine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Coryneine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Coryneine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Coryneine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

coryneine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

coryneine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2-(3,4-dihydroxyphenyl)-n,n,n-trimethylethanaminium

Role

alias

Source

SymMap_v2

Preferred

Name

2-(3,4-dihydroxyphenyl)-n,n,n-trimethylethanaminium

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)ethyl-trimethylazanium

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-dihydroxyphenyl)ethyl-trimethylazanium

Role

alias

Source

SymMap_v2

Preferred

Name

2-(3,4-dihydroxyphenyl)ethyl-trimethylazanium

Role

alias

Source

itcmdb_public

Preferred

Name

2-(3,4-dihydroxyphenyl)ethyl-trimethylazanium

Role

alias

Source

TCMBank

Preferred

Name

3,4-Dihydroxyphenethyltrimethylammonium

Role

alias

Source

SymMap_v2

Preferred

Name

3,4-Dihydroxyphenethyltrimethylammonium

Role

alias

Source

TCMBank

Preferred

Name

3,4-Dihydroxyphenethyltrimethylammonium

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-Dihydroxyphenethyltrimethylammonium

Role

alias

Source

HERB_v2

Preferred

Name

52336-53-5 (iodide)

Role

alias

Source

SymMap_v2

Preferred

Name

52336-53-5 (iodide)

Role

alias

Source

TCMBank

Preferred

Name

7224-66-0

Role

alias

Source

SymMap_v2

Preferred

Name

7224-66-0

Role

alias

Source

TCMBank

Preferred

Name

7224-66-0

Role

alias

Source

itcmdb_public

Preferred

Name

7224-66-0

Role

alias

Source

HERB_v2

Preferred

Name

AC1L4WWC

Role

alias

Source

TCMBank

Preferred

Name

AC1L4WWC

Role

alias

Source

SymMap_v2

Preferred

Name

AC1Q7ACS

Role

alias

Source

SymMap_v2

Preferred

Name

AC1Q7ACS

Role

alias

Source

TCMBank

Preferred

Name

AK608315

Role

alias

Source

SymMap_v2

Preferred

Name

AK608315

Role

alias

Source

TCMBank

Preferred

Name

AKOS030573589

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS030573589

Role

alias

Source

TCMBank

Preferred

Name

C17486

Role

alias

Source

SymMap_v2

Preferred

Name

C17486

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:81125

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:81125

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:81125

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:81125

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1179320

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL1179320

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1179320

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL1179320

Role

alias

Source

itcmdb_public

Preferred

Name

Coryneine

Role

alias

Source

TCMBank

Preferred

Name

Coryneine

Role

alias

Source

SymMap_v2

Preferred

Name

DTXSID30222576

Role

alias

Source

TCMBank

Preferred

Name

DTXSID30222576

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID30222576

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID30222576

Role

alias

Source

SymMap_v2

Preferred

Name

Dopamine methiodide

Role

alias

Source

TCMBank

Preferred

Name

Dopamine methiodide

Role

alias

Source

itcmdb_public

Preferred

Name

Dopamine methiodide

Role

alias

Source

SymMap_v2

Preferred

Name

Dopamine methiodide

Role

alias

Source

HERB_v2

Preferred

Name

Quaternary dopamine

Role

alias

Source

TCMBank

Preferred

Name

Quaternary dopamine

Role

alias

Source

itcmdb_public

Preferred

Name

Quaternary dopamine

Role

alias

Source

HERB_v2

Preferred

Name

Quaternary dopamine

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL4824806

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL4824806

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL4824806

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL4824806

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC1675113

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC1675113

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2-(3,4-dihydroxyphenyl)-n,n,n-trimethylethanaminium2-(3,4-dihydroxyphenyl)ethyl-trimethylazanium3,4-Dihydroxyphenethyltrimethylammonium52336-53-5 (iodide)7224-66-0AC1L4WWCAC1Q7ACSAK608315AKOS030573589C17486CHEBI:81125CHEMBL1179320DTXSID30222576Dopamine methiodideQuaternary dopamineSCHEMBL4824806ZINC1675113

Cross References

Trusted external identifiers retained for this final record.

Cas

7224-66-0

Herb

HBIN021569

Npass

NPC284157

Tcmid

25110

Tcmsp

MOL002413

Sym Map

SMIT00499

Tcm Id

16138165175469

Pub Chem

165581

Tcmbank

TCMBANKIN009469

Etcm Ingredient

coryneine

Itcmdb Generated

ITX-INGREDIENT-DC7CEE739CFC

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C11H17NO2/c1-12(2,3)7-6-9-4-5-10(13)11(14)8-9/h4-5,8H,6-7H2,1-3H3,(H-,13,14)/p+1

Mol Wt

196.27

Cas Id

7224-66-0

Smiles

C[N+](C)(C)CCC1=CC(=C(C=C1)O)O

Mol Log P

1.3465

Version

v1,v2

In Ch Ikey

VDTBORSEFUUDTP-UHFFFAOYSA-O

Ob Score

3.5493.5490493.549049037

Suppress

Num Hdonors

Drug Likeness

0.566

Num Hacceptors

Isomeric Smiles

C[N+](C)(C)CCC1=CC(=C(C=C1)O)O

Molecule Weight

196.3

Canonical Smiles

C[N+](C)(C)CCC1=CC(=C(C=C1)O)O

Herb Alias Names

7224-66-0Dopamine methiodide2-(3,4-dihydroxyphenyl)ethyl-trimethylazaniumQuaternary dopamineCHEBI:81125DTXSID302225763,4-DihydroxyphenethyltrimethylammoniumSCHEMBL4824806CHEMBL1179320

Molecular Weight

196.130

Molecular Weight

196.27 g/mol

Molecular Formula

C11H18NO2+

Molecular Formula

C11H18NO2+

Molecular Formula

C11H18NO2+

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.880

Quantitative Estimate Of Drug Likeness（Qed）

0.566