Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18298
- Core Entity Id
- 23515
- Source Entity Count
- 1
- Preferred Name
- Epiquinine
- Name En
- Pubchem Id
- 10448938
- Smiles Canonical
- COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
- Molecular Formula
- C20H24N2O2
- Molecular Weight
- 324.4240
- Inchikey
- LOUPRKONTZGTKE-FEBSWUBLSA-N
- Inchi
- InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20-/m0/s1
- Isomeric Smiles
- COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1732
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Epiquinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epiquinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
epiquinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(S)-[(2S,4R,5R)-5-Vinyl-1-azabicyclo[2.2.2]octane-2-yl]hydroxymethyl]-6-methoxyquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(S)-[(2S,4R,5R)-5-Vinyl-1-azabicyclo[2.2.2]octane-2-yl]hydroxymethyl]-6-methoxyquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
4M9989F55E
Role
alias
Source
itcmdb_public
Preferred
No
Name
4M9989F55E
Role
alias
Source
HERB_v2
Preferred
No
Name
572-60-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
572-60-1
Role
alias
Source
HERB_v2
Preferred
No
Name
72402-51-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
72402-51-8
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Epiquinine
Role
alias
Source
HERB_v2
Preferred
No
Name
9-epi Quinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epichinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epichinin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol4-[(S)-[(2S,4R,5R)-5-Vinyl-1-azabicyclo[2.2.2]octane-2-yl]hydroxymethyl]-6-methoxyquinoline4M9989F55E572-60-172402-51-89-Epiquinine9-epi QuinineEpichinin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025411
Tcmid
7003
Pub Chem
10448938
Tcmbank
TCMBANKIN035902
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20-/m0/s1
Mol Wt
324.4240000000001
Smiles
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
Mol Log P
3.173200000000002
In Ch Ikey
LOUPRKONTZGTKE-FEBSWUBLSA-N
Num Hdonors
1
Drug Likeness
0.878
Num Hacceptors
4
Isomeric Smiles
COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O
Canonical Smiles
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
Herb Alias Names
9-Epiquinine9-epi Quinine572-60-1(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol4M9989F55E72402-51-8(S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol4-[(S)-[(2S,4R,5R)-5-Vinyl-1-azabicyclo[2.2.2]octane-2-yl]hydroxymethyl]-6-methoxyquinolineEpichinin
Molecular Weight
324.4 g/mol
Molecular Formula
C20H24N2O2
Molecular Formula
C20H24N2O2
Num Rotatable Bonds
4