Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 12Herb: 12Ingredient: 1Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27565
- Core Entity Id
- 33824
- Source Entity Count
- 1
- Preferred Name
- Nicotine
- Name En
- Pubchem Id
- 89594
- Smiles Canonical
- CN1CCC[C@H]1c1cccnc1
- Molecular Formula
- C10H14N2
- Molecular Weight
- 162.2360
- Inchikey
- SNICXCGAKADSCV-JTQLQIEISA-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-/m0/s1
- Isomeric Smiles
- CN1CCC[C@H]1C2=CN=CC=C2
- Cas Id
- 20033
- Ob Score
- 77.6676
- Mol Logp
- 1.8483
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6260
- Polar Surface Area
- 16.1300
- Molecular Volume
- 145.4300
- Alogp
- 1.2420
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(?)-Nicotine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(?)-nicotine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-Nicotine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(−)-Nicotine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nicotine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nicotine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
墨旱莲; 黄花菸草; 党参; 问荆; 马蹄叶; 菸草; 苦豆子; 铺地蜈蚣; 叙利亚马利筋; 骨节草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MO HAN LIAN; HUANG HUA YAN CAO; DANG SHEN; WEN JING; MA TI YE; YAN CAO; KU DOU ZI; PU DI WU GONG; XU LI YA MA LI JIN; GU JIE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yerbadetajo ; Aztec Tobacco; Pilose Asiabell ; BottIe-brush; Common MarsharigoId; Common Tobacco; FoxtaiI-Iike Sophora; Cernuous CIubmoss; Milkweed; Marsh Horsetail
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Nicotine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S) 3-(1-Methyl-pyrrolidin-2-yl)-pyridine
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-1-methyl-2-(pyridin-3-yl)pyrrolidinium
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S)-1-methyl-2-(pyridin-3-yl)pyrrolidinium
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(-)-NICOTINE, 3-[(2S)-1-METHYL-2-PYRROLIDINYL] PYRIDINE
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(-)-Nicotine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(-)-nicotine
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-3-(1-methylpyrrolidin-2-yl)pyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-3-(1-methylpyrrolidin-2-yl)pyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-3-(1-methylpyrrolidin-2-yl)pyridine
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-3-(N-methylpyrrolidin-2-yl)pyridine
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-Nicotine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-nicotinium cation
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-nicotinium cation
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-nicotinium(1+)
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-nicotinium(1+)
Role
alias
Source
SymMap_v2
Preferred
No
Name
(−)-Nicotine solution
Role
alias
Source
TCMBank
Preferred
No
Name
2yk1
Role
alias
Source
TCMBank
Preferred
No
Name
2yk1
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-(2-(N-methylpyrrolidinyl))pyridine
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2S)-1-methyl-2-pyrrolidinyl]pyridine
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
Role
alias
Source
TCMBank
Preferred
No
Name
3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
36733_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
46343_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
54-11-5
Role
alias
Source
HERB_v2
Preferred
No
Name
54-11-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
54-11-5
Role
alias
Source
TCMBank
Preferred
No
Name
54-11-5 (FREE BASE)
Role
alias
Source
TCMBank
Preferred
No
Name
65-31-6 (R,R-BITARTRATE)
Role
alias
Source
TCMBank
Preferred
No
Name
AC1OCG5J
Role
alias
Source
TCMBank
Preferred
No
Name
AC1OCG5J
Role
alias
Source
SymMap_v2
Preferred
No
Name
AIDS-156031
Role
alias
Source
TCMBank
Preferred
No
Name
C00745
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17688
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:59806
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:59806
Role
alias
Source
TCMBank
Preferred
No
Name
D03365
Role
alias
Source
TCMBank
Preferred
No
Name
Habitrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Habitrol
Role
alias
Source
HERB_v2
Preferred
No
Name
Habitrol (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
L(-)-nicotine
Role
alias
Source
TCMBank
Preferred
No
Name
L-Nicotine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Nicotine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N3876_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
N5511_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090693-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090693-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090693-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090693-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCT
Role
alias
Source
TCMBank
Preferred
No
Name
NSC97238 (R,R-BITARTRATE SALT)
Role
alias
Source
TCMBank
Preferred
No
Name
Nicotine
Role
alias
Source
TCMBank
Preferred
No
Name
Nicotine (USP)
Role
alias
Source
TCMBank
Preferred
No
Name
Nicotine (compounds related to)
Role
alias
Source
TCMBank
Preferred
No
Name
Nicotrol
Role
alias
Source
HERB_v2
Preferred
No
Name
Nicotrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
PDSP1_000113
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP1_000465
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP2_000463
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP2_000555
Role
alias
Source
TCMBank
Preferred
No
Name
SBB012359
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066911.P001
Role
alias
Source
TCMBank
Preferred
No
Name
ZB012057
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZB012057
Role
alias
Source
TCMBank
Preferred
No
Name
nicotine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(?)-Nicotine(−)-Nicotine墨旱莲; 黄花菸草; 党参; 问荆; 马蹄叶; 菸草; 苦豆子; 铺地蜈蚣; 叙利亚马利筋; 骨节草MO HAN LIAN; HUANG HUA YAN CAO; DANG SHEN; WEN JING; MA TI YE; YAN CAO; KU DOU ZI; PU DI WU GONG; XU LI YA MA LI JIN; GU JIE CAOYerbadetajo ; Aztec Tobacco; Pilose Asiabell ; BottIe-brush; Common MarsharigoId; Common Tobacco; FoxtaiI-Iike Sophora; Cernuous CIubmoss; Milkweed; Marsh Horsetail(-)-Nicotine(2S) 3-(1-Methyl-pyrrolidin-2-yl)-pyridine(2S)-1-methyl-2-(pyridin-3-yl)pyrrolidinium(S)-(-)-NICOTINE, 3-[(2S)-1-METHYL-2-PYRROLIDINYL] PYRIDINE(S)-(-)-Nicotine(S)-3-(1-methylpyrrolidin-2-yl)pyridine(S)-3-(N-methylpyrrolidin-2-yl)pyridine(S)-Nicotine(S)-nicotinium cation(S)-nicotinium(1+)(−)-Nicotine solution2yk13-(2-(N-methylpyrrolidinyl))pyridine3-[(2S)-1-methyl-2-pyrrolidinyl]pyridine3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridine3-[(2S)-1-methylpyrrolidin-2-yl]pyridine36733_RIEDEL46343_RIEDEL54-11-554-11-5 (FREE BASE)65-31-6 (R,R-BITARTRATE)AC1OCG5JAIDS-156031C00745CHEBI:17688CHEBI:59806D03365HabitrolHabitrol (TN)L(-)-nicotineL-NicotineN3876_SIGMAN5511_SIGMANCGC00090693-01NCGC00090693-03NCGC00090693-04NCGC00090693-05NCTNSC97238 (R,R-BITARTRATE SALT)Nicotine (USP)Nicotine (compounds related to)NicotrolPDSP1_000113PDSP1_000465PDSP2_000463PDSP2_000555SBB012359SDCCGMLS-0066911.P001ZB012057
Cross References
Trusted external identifiers retained for this final record.
Cas
54-11-5
Hit
C0247
Herb
HBIN036905HBIN036906
Npass
NPC182570NPC182571
Tcmid
1551823307
Tcmsp
MOL003403
Sym Map
SMIT00177SMIT16850SMIT19932
Tcm Id
14618146192317
Pub Chem
89594942
Tcmbank
TCMBANKIN038216TCMBANKIN039256TCMBANKIN056763TCMBANKIN061371
Etcm Ingredient
nicotine
Itcmdb Generated
ITX-INGREDIENT-1036E288AFDEITX-INGREDIENT-2C400AD1C55BITX-INGREDIENT-3BACE8B4A774ITX-INGREDIENT-8BF00081DD86ITX-INGREDIENT-AA5519FE24A4ITX-INGREDIENT-DA8C186FD362
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.85538
Jx
2.140712.14072
Jy
2.21008
Bic
0.71384
Cic
0.72957
Phi
2.08614
Sic
0.79649
Log D
0.462
Sc 0
12
Sc 1
13
Sc 2
17
Type
Other ingredients
Alog P
1.242
Chi 0
8.3889
Chi 1
5.87701
Chi 2
4.97013
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-/m0/s1
Mol Wt
162.236
Pmi X
31.725731.804
Cas Id
20033
Energy
31.1332.92
Sc 3 C
3
Sc 3 P
22
Smiles
C([H])([H])([H])N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])c2c([H])nc([H])c([H])c2[H]CN1CCCC1C2=CN=CC=C2c1([C@]2([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])c([H])nc([H])c([H])c1[H]
Zagreb
60
37 Flag
37
Chi 3 C
0.53845
Chi 3 P
4.18315
Chi V 0
7.40249
Chi V 1
4.47897
Chi V 2
3.42499
C Count
10
Kappa 1
8.59171
Kappa 2
3.80622
Kappa 3
1.8595
Mol Log P
1.8483
N Count
2
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2v2
Alog P Mr
49.654
Chi 3 Ch
0
Dipole X
-0.458690.06721
Dipole Y
0.459790.74231
Dipole Z
0.21860.22192
Iac Mean
1.29573
In Ch Ikey
SNICXCGAKADSCV-JTQLQIEISA-N
Is Chiral
0
Ob Score
77.6676205277.66762177.668
Suppress
0
Tcm Name
墨旱莲; 黄花菸草; 党参; 问荆; 马蹄叶; 菸草; 苦豆子; 铺地蜈蚣; 叙利亚马利筋; 骨节草木贼马蹄叶
Admet Bbb
-0.001
Chi V 3 C
0.37008
Chi V 3 P
2.58962
Es Sum D O
0
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
1
Hbd Count
0
Iac Total
33.6892
Jurs Rasa
0.901180.90487
Jurs Rncg
0.39441
Jurs Rncs
2.67427
Jurs Rpcg
0.38198
Jurs Rpcs
3.321353.59812
Jurs Rpsa
0.095120.09881
Jurs Sasa
316.519321.901
Jurs Tasa
285.242291.281
Jurs Tpsa
30.620531.2767
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
49.253249.2623
Shadow Xz
29.284729.3382
Shadow Yz
20.695520.7304
Shadow Nu
2.498432.49945
Tcm Name2
MA TI YEMO HAN LIAN; HUANG HUA YAN CAO; DANG SHEN; WEN JING; MA TI YE; YAN CAO; KU DOU ZI; PU DI WU GONG; XU LI YA MA LI JIN; GU JIE CAO
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/木贼/structure/nicotine.mol2/TCM_database/2003_3d_all/6269.mol2/TCM_database/2007_3d_all/15527.mol2
Reference
2, 593, 658, 55072593658
Chi V 3 Ch
0
Dipole Mag
0.686330.77674
Es Sum Aa N
4.137
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.74333
Kappa 2 Am
3.23293
Kappa 3 Am
1.51036
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.991
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.358
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
2.185
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.399
Jurs Dpsa 1
-172.086-180.367
Jurs Dpsa 3
16.490616.5283
Jurs Fnsa 1
0.771840.78015
Jurs Fnsa 2
-0.58564-0.59195
Jurs Fnsa 3
-0.04487-0.04537
Jurs Fpsa 1
0.219840.22815
Jurs Fpsa 2
0.020750.02154
Jurs Fpsa 3
0.006480.00673
Jurs Pnsa 1
244.303251.134
Jurs Pnsa 2
-185.363-190.546
Jurs Pnsa 3
-14.3577-14.4413
Jurs Ppsa 1
70.767272.2163
Jurs Ppsa 3
2.086952.13287
Jurs Wnsa 1
77.326580.8403
Jurs Wnsa 2
-58.671-61.3371
Jurs Wnsa 3
-4.54449-4.64869
Jurs Wpsa 1
22.7822.8578
Jurs Wpsa 3
0.671790.67509
Num Pi Bonds
0
Tcm Name En
Common MarsharigoldEquisetum hiemaleYerbadetajo ; Aztec Tobacco; Pilose Asiabell ; BottIe-brush; Common MarsharigoId; Common Tobacco; FoxtaiI-Iike Sophora; Cernuous CIubmoss; Milkweed; Marsh Horsetail
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
14.613
Es Count Aa N
1
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.817
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.609
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
1.242
Admet Ext Ppb
-11.9654
Drug Likeness
0.626
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
11
Organic Count
12
Rad Of Gyration
1.966011.96663
Shadow Xyfrac
0.702220.70277
Shadow Xzfrac
0.748
Shadow Yzfrac
0.73750.73888
Strain Energy
15.6916.43
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
162.116
Molecular Sasa
350.607
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.892199.89919
Shadow Ylength
7.081037.09034
Shadow Zlength
3.957733.96216
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
2
Isomeric Smiles
CN1CCC[C@H]1C2=CN=CC=C2
Molecular Savol
304.542
Molecule Weight
162.26
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.41755
Admet Solubility
-2.151
Canonical Smiles
CN1CCCC1C2=CN=CC=C2
Herb Alias Names
L-Nicotine54-11-5(-)-Nicotine(S)-Nicotine(S)-3-(1-methylpyrrolidin-2-yl)pyridine(S)-(-)-NicotineHabitrolNicotrol3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
Minimized Energy
15.4416.49
Molecular Weight
162.120
Molecular Volume
145.43146.11
Molecular Weight
162.23 g/mol162.232
Molecule Formula
C10H14N2
Num Macro Chains
0
Molecular Formula
C10H14N2
Molecular Formula
C10H14N2
Molecular Formula
C10H14N2
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
26.0021
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.591
Admet Ext Hepatotoxic
-3.97131
Admet Unknown Alog P98
0
Molecular Surface Area
185.5
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
16.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.074
Admet Ext Ppb Applicability#Md
8.35301
Fda Maximum Daily Dose (Fdamdd)
0.887
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.21262
Admet Ext Ppb Applicability#Mdpvalue
0.999882
Molecular Fractional Polar Surface Area
0.086
Admet Ext Hepatotoxic Applicability#Md
8.74118
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.315759
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.588593
Quantitative Estimate Of Drug Likeness（Qed）
0.626