Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17493
- Core Entity Id
- 22613
- Source Entity Count
- 1
- Preferred Name
- D-nicotine
- Name En
- Pubchem Id
- 157672
- Smiles Canonical
- CN1CCCC1C2=CN=CC=C2
- Molecular Formula
- C10H14N2
- Molecular Weight
- 162.2360
- Inchikey
- SNICXCGAKADSCV-SNVBAGLBSA-N
- Inchi
- InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m1/s1
- Isomeric Smiles
- CN1CCC[C@@H]1C2=CN=CC=C2
- Cas Id
- 1596-94-7
- Ob Score
- 76.4660
- Mol Logp
- 1.8483
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
D-Nicotine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
D-Nicotine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-Nicotine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
D-nicotine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-nicotine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-Nicotine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Nicotine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-3-(1-Methyl-2-pyrrolidinyl)pyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-3-(1-Methyl-2-pyrrolidinyl)pyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-nicotine
Role
alias
Source
HERB_v2
Preferred
No
Name
2'-beta-H-Nicotine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2'-beta-H-Nicotine
Role
alias
Source
HERB_v2
Preferred
No
Name
25162-00-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
25162-00-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudonicotine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pseudonicotine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyridine, 3-[(2R)-1-methyl-2-pyrrolidinyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyridine, 3-[(2R)-1-methyl-2-pyrrolidinyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
R-(+)-Nicotine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Nicotine(R)-3-(1-Methyl-2-pyrrolidinyl)pyridine(R)-nicotine2'-beta-H-Nicotine25162-00-9PseudonicotinePyridine, 3-[(2R)-1-methyl-2-pyrrolidinyl]-R-(+)-Nicotine
Cross References
Trusted external identifiers retained for this final record.
Cas
1596-94-7
Herb
HBIN024343
Npass
NPC265605
Tcmsp
MOL004503
Sym Map
SMIT06417
Pub Chem
157672
Etcm Ingredient
D-Nicotine
Itcmdb Generated
ITX-INGREDIENT-B405E69FE1A2
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m1/s1
Mol Wt
162.236
Cas Id
1596-94-7
Mol Log P
1.8483
Version
v1,v2
In Ch Ikey
SNICXCGAKADSCV-SNVBAGLBSA-N
Ob Score
76.46676.46628656
Suppress
0
Num Hdonors
0
Drug Likeness
0.626
Num Hacceptors
2
Isomeric Smiles
CN1CCC[C@@H]1C2=CN=CC=C2
Molecule Weight
162.26
Canonical Smiles
CN1CCCC1C2=CN=CC=C2
Herb Alias Names
(+)-Nicotine25162-00-9(R)-nicotinePseudonicotineR-(+)-Nicotine2'-beta-H-NicotineNicotine, (+)-Pyridine, 3-[(2R)-1-methyl-2-pyrrolidinyl]-(R)-3-(1-Methyl-2-pyrrolidinyl)pyridine
Molecular Weight
162.120
Molecular Formula
C10H14N2
Molecular Formula
C10H14N2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.778
Quantitative Estimate Of Drug Likeness（Qed）
0.626