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
Trial: 7Herb: 4Ingredient: 1Meta-analysis: 5Target: 12Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31454
- Core Entity Id
- 38149
- Source Entity Count
- 1
- Preferred Name
- Quinine
- Name En
- Pubchem Id
- 3034034
- Smiles Canonical
- COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
- Molecular Formula
- C20H24N2O2
- Molecular Weight
- 324.4240
- Inchikey
- LOUPRKONTZGTKE-NIHZBZNOSA-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+/m1/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
- 130-95-0
- Ob Score
- 38.0640
- 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
(S)-(6-Methoxy-4-Quinolyl)-[(2S,4S,5S)-5-Vinylquinuclidin-2-Yl]Methanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(R)-(6-Methoxy-4-Quinolyl)-[(2R,4R,5S)-5-Vinylquinuclidin-2-Yl]Methanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(R)-(6-methoxy-4-quinolyl)-[(2R,4R,5S)-5-vinylquinuclidin-2-yl]methanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(S)-(6-Methoxy-4-Quinolyl)-[(2S,4S,5S)-5-Vinylquinuclidin-2-Yl]Methanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(S)-(6-methoxy-4-quinolyl)-[(2S,4S,5S)-5-vinylquinuclidin-2-yl]methanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(r)-(6-methoxy-4-quinolyl)-[(2r,4r,5s)-5-vinylquinuclidin-2-yl]methanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(r)-(6-methoxy-4-quinolyl)-[(2r,4r,5s)-5-vinylquinuclidin-2-yl]methanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(s)-(6-methoxy-4-quinolyl)-[(2s,4s,5s)-5-vinylquinuclidin-2-yl]methanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(s)-(6-methoxy-4-quinolyl)-[(2s,4s,5s)-5-vinylquinuclidin-2-yl]methanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
quinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Quinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Quinine
Role
alias
Source
HERB_v2
Preferred
No
Name
(8S,9R)-Quinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8S,9R)-Quinine
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-quinine
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-quinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(6-Methoxyquinolin-4-yl)((1R,2R,4R,5S)-5-vinylquinuclidin-2-yl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(6-Methoxyquinolin-4-yl)((1R,2R,4R,5S)-5-vinylquinuclidin-2-yl)methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(6-methoxy-4-quinolyl)-[(2R,4R,5S)-5-vinyl-2-quinuclidinyl]methanol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-[(1R,2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-[(1R,2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-[(4R,5S,7R)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(6-methoxy-4-quinolyl)-[(2S,4S,5S)-5-vinyl-2-quinuclidinyl]methanol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-[(4S,5S,7S)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol
Role
alias
Source
TCMBank
Preferred
No
Name
101143-88-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
101143-88-8
Role
alias
Source
HERB_v2
Preferred
No
Name
130-95-0
Role
alias
Source
HERB_v2
Preferred
No
Name
130-95-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
344899-08-7
Role
alias
Source
HERB_v2
Preferred
No
Name
344899-08-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
6'-Methoxycinchonidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6'-Methoxycinchonidine
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS016008680
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS016008680
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1741006
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1741006
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chinin
Role
alias
Source
HERB_v2
Preferred
No
Name
Chinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Chinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinchonan-9-ol, 6a(2)-methoxy-, (3I+/-,8I+/-,9S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinchonan-9-ol, 6a(2)-methoxy-, (3I+/-,8I+/-,9S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701273895
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701273895
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00162314-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00162314-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00068059
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00068059
Role
alias
Source
HERB_v2
Preferred
No
Name
Quinidine sulfate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quinidine sulfate
Role
alias
Source
HERB_v2
Preferred
No
Name
Quinine anhydrous
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quinine anhydrous
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6350571
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6350571
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6353278
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6353278
Role
alias
Source
itcmdb_public
Preferred
No
Name
chininum
Role
alias
Source
HERB_v2
Preferred
No
Name
chininum
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(S)-(6-Methoxy-4-Quinolyl)-[(2S,4S,5S)-5-Vinylquinuclidin-2-Yl]Methanol(R)-(6-Methoxy-4-Quinolyl)-[(2R,4R,5S)-5-Vinylquinuclidin-2-Yl]Methanol(-)-Quinine(8S,9R)-Quinine(R)-(-)-quinine(R)-(6-Methoxyquinolin-4-yl)((1R,2R,4R,5S)-5-vinylquinuclidin-2-yl)methanol(R)-(6-methoxy-4-quinolyl)-[(2R,4R,5S)-5-vinyl-2-quinuclidinyl]methanol(R)-[(1R,2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol(R)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol(R)-[(4R,5S,7R)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol(S)-(6-methoxy-4-quinolyl)-[(2S,4S,5S)-5-vinyl-2-quinuclidinyl]methanol(S)-[(4S,5S,7S)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol101143-88-8130-95-0344899-08-76'-MethoxycinchonidineAKOS016008680CHEMBL1741006ChininChinineCinchonan-9-ol, 6a(2)-methoxy-, (3I+/-,8I+/-,9S)-DTXSID701273895NCGC00162314-01NS00068059Quinidine sulfateQuinine anhydrousSCHEMBL6350571SCHEMBL6353278chininum
Cross References
Trusted external identifiers retained for this final record.
Cas
130-95-0
Herb
HBIN041755HBIN041821HBIN042715
Npass
NPC118832
Tcmid
18410
Tcmsp
MOL006968MOL009137
Sym Map
SMIT08499SMIT10310
Tcm Id
140518763
Pub Chem
30340345748152667448
Tcmbank
TCMBANKIN007097TCMBANKIN008541TCMBANKIN021213
Etcm Ingredient
Quinine
Itcmdb Generated
ITX-INGREDIENT-3E68DDEDBFE8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
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+/m1/s1InChI=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/s1InChI=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-/m1/s1
Mol Wt
324.4240000000001
Cas Id
130-95-0
Smiles
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
Mol Log P
3.173200000000002
Version
v1,v2
In Ch Ikey
LOUPRKONTZGTKE-NIHZBZNOSA-NLOUPRKONTZGTKE-UYVJDWJCSA-NLOUPRKONTZGTKE-WZBLMQSHSA-N
Ob Score
38.06438.0644886538.06448955.8766035955.87660455.877
Suppress
0
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)OCOC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)OCOC1=CC2=C(C=CN=C2C=C1)[C@H]([C@H]3C[C@H]4CCN3C[C@H]4C=C)O
Molecule Weight
324.46
Canonical Smiles
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
Herb Alias Names
130-95-0ChininChinine(-)-Quinine6'-Methoxycinchonidine(8S,9R)-QuinineQuinine anhydrous(R)-(-)-quininechininum
Molecular Weight
324.180
Molecular Weight
324.42
Molecular Formula
C20H24N2O2
Molecular Formula
C20H24N2O2
Molecular Formula
C20H24N2O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.364
Quantitative Estimate Of Drug Likeness（Qed）
0.878