Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14508
- Core Entity Id
- 19291
- Source Entity Count
- 1
- Preferred Name
- Cinchonicine
- Name En
- Pubchem Id
- 3053309
- Smiles Canonical
- C=CC1CNCCC1CCC(=O)C2=CC=NC3=CC=CC=C23
- Molecular Formula
- C19H22N2O
- Molecular Weight
- 294.3980
- Inchikey
- PIIQLZXRLGJEKE-LSDHHAIUSA-N
- Inchi
- InChI=1S/C19H22N2O/c1-2-14-13-20-11-9-15(14)7-8-19(22)17-10-12-21-18-6-4-3-5-16(17)18/h2-6,10,12,14-15,20H,1,7-9,11,13H2/t14-,15+/m0/s1
- Isomeric Smiles
- C=C[C@H]1CNCC[C@H]1CCC(=O)C2=CC=NC3=CC=CC=C23
- Cas Id
- Ob Score
- Mol Logp
- 3.6094
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cinchonicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cinchonicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cinchonicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cinchonicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Propanone, 3-((3R,4R)-3-ethenyl-4-piperidinyl)-1-(4-quinolinyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Propanone, 3-((3R,4R)-3-ethenyl-4-piperidinyl)-1-(4-quinolinyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Propanone, 3-(3-ethenyl-4-piperidinyl)-1-(4-quinolinyl)-, (3R-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Propanone, 3-(3-ethenyl-4-piperidinyl)-1-(4-quinolinyl)-, (3R-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Name
69-24-9
Role
alias
Source
HERB_v2
Preferred
No
Name
69-24-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinchonicin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinchonicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinchotoxine
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinchotoxine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinchotoxine [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinchotoxine [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Y1XI171984
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-Y1XI171984
Role
alias
Source
HERB_v2
Preferred
No
Name
Y1XI171984
Role
alias
Source
itcmdb_public
Preferred
No
Name
Y1XI171984
Role
alias
Source
HERB_v2
Preferred
No
Name
cinchotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
cinchotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Propanone, 3-((3R,4R)-3-ethenyl-4-piperidinyl)-1-(4-quinolinyl)-1-Propanone, 3-(3-ethenyl-4-piperidinyl)-1-(4-quinolinyl)-, (3R-cis)-69-24-9CinchonicinCinchotoxineCinchotoxine [MI]UNII-Y1XI171984Y1XI171984cinchotoxin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020635
Tcmid
3684
Pub Chem
3053309
Tcmbank
TCMBANKIN022947
Etcm Ingredient
Cinchonicine
Itcmdb Generated
ITX-INGREDIENT-F14C410FF1B5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H22N2O/c1-2-14-13-20-11-9-15(14)7-8-19(22)17-10-12-21-18-6-4-3-5-16(17)18/h2-6,10,12,14-15,20H,1,7-9,11,13H2/t14-,15+/m0/s1
Mol Wt
294.398
Smiles
C=CC1CNCCC1CCC(=O)C2=CC=NC3=CC=CC=C23
Mol Log P
3.609400000000003
In Ch Ikey
PIIQLZXRLGJEKE-LSDHHAIUSA-N
Num Hdonors
1
Drug Likeness
0.676
Num Hacceptors
3
Isomeric Smiles
C=C[C@H]1CNCC[C@H]1CCC(=O)C2=CC=NC3=CC=CC=C23
Canonical Smiles
C=CC1CNCCC1CCC(=O)C2=CC=NC3=CC=CC=C23
Herb Alias Names
CinchotoxinecinchotoxinCinchonicinCinchotoxine [MI]69-24-9UNII-Y1XI171984Y1XI1719841-Propanone, 3-((3R,4R)-3-ethenyl-4-piperidinyl)-1-(4-quinolinyl)-1-Propanone, 3-(3-ethenyl-4-piperidinyl)-1-(4-quinolinyl)-, (3R-cis)-
Molecular Weight
294.170
Molecular Weight
294.4 g/mol
Molecular Formula
C19H22N2O
Molecular Formula
C19H22N2O
Molecular Formula
C19H22N2O
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.521
Quantitative Estimate Of Drug Likeness（Qed）
0.676