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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 14Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10622
- Core Entity Id
- 14968
- Source Entity Count
- 1
- Preferred Name
- Anabasine
- Name En
- Pubchem Id
- 2181
- Smiles Canonical
- c1cncc([C@H]2CCCCN2)c1
- Molecular Formula
- C10H14N2
- Molecular Weight
- 162.2360
- Inchikey
- MTXSIJUGVMTTMU-SNVBAGLBSA-N
- Inchi
- InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2
- Isomeric Smiles
- C1CCNC(C1)C2=CN=CC=C2
- Cas Id
- Ob Score
- Mol Logp
- 1.8962
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6820
- Polar Surface Area
- 24.9200
- Molecular Volume
- 139.6000
- Alogp
- 1.1620
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+-)-Anabasine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+-)-anabasine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(±)-Anabasine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anabasine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
烟草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
瓜木;烟草;尖形菸草;无叶假木贼;毛八角枫;尖形烟草;菸草;百日草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUA MU;YAN CAO;BAI RI CAO;JIAN XING YAN CAO;WU YE JIA MU ZEI;MAO BA JIAO FENG;JIAN XING YAN CAO;JIAN XING YAN CAO;YAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Tobacco
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Planeleaf Alangium ;Youth-and-old-age ;Common Tobacco;Acuminate Tobacco*;Leafless Anabasis;Kurz Alangium ;Acuminate Tobacco*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-Anabasine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-3-(PIPERIDIN-2-YL)PYRIDINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-3-(PIPERIDIN-2-YL)PYRIDINE
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-Anabasine, > 98% ee
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-Anabasine, > 98% ee
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Anabasine, > 98per cent ee
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-Anabasine, > 98per cent ee
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R,S)-ANABASINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R,S)-ANABASINE
Role
alias
Source
HERB_v2
Preferred
No
Name
13078-04-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
13078-04-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Pyridin-3-ylpiperidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pyridin-3-ylpiperidine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-((2R)-2-piperidyl)pyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-((2R)-2-piperidyl)pyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(piperidin-2-yl)pyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(piperidin-2-yl)pyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(2R)-piperidin-2-yl]pyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(2R)-piperidin-2-yl]pyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
34366-21-7
Role
alias
Source
HERB_v2
Preferred
No
Name
34366-21-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anabasine
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1496898
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1496898
Role
alias
Source
HERB_v2
Preferred
No
Name
Chinese AIangium-BA JIAO FENG-八角枫
Role
alias
Source
TCMBank
Preferred
No
Name
DL-Anabasine
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Anabasine
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD09257455
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD09257455
Role
alias
Source
HERB_v2
Preferred
No
Name
Prestwick3_000669
Role
alias
Source
HERB_v2
Preferred
No
Name
Prestwick3_000669
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyridine, 3-(2-piperidinyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyridine, 3-(2-piperidinyl)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+-)-Anabasine(±)-Anabasine烟草瓜木;烟草;尖形菸草;无叶假木贼;毛八角枫;尖形烟草;菸草;百日草GUA MU;YAN CAO;BAI RI CAO;JIAN XING YAN CAO;WU YE JIA MU ZEI;MAO BA JIAO FENG;JIAN XING YAN CAO;JIAN XING YAN CAO;YAN CAOYAN CAOCommon TobaccoPlaneleaf Alangium ;Youth-and-old-age ;Common Tobacco;Acuminate Tobacco*;Leafless Anabasis;Kurz Alangium ;Acuminate Tobacco*(+/-)-Anabasine(R)-3-(PIPERIDIN-2-YL)PYRIDINE(R)-Anabasine, > 98% ee(R)-Anabasine, > 98per cent ee(R,S)-ANABASINE13078-04-12-Pyridin-3-ylpiperidine3-((2R)-2-piperidyl)pyridine3-(piperidin-2-yl)pyridine3-[(2R)-piperidin-2-yl]pyridine34366-21-7CHEMBL1496898Chinese AIangium-BA JIAO FENG-八角枫DL-AnabasineMFCD09257455Prestwick3_000669Pyridine, 3-(2-piperidinyl)-
Cross References
Trusted external identifiers retained for this final record.
Cas
40774-73-0
Herb
HBIN015957HBIN015958HBIN015959HBIN015960
Npass
NPC146373NPC166424NPC245244
Tcmid
1124112530591
Tcm Id
143691437017426174279824
Pub Chem
2181641266
Tcmbank
TCMBANKIN005883TCMBANKIN048678TCMBANKIN055075TCMBANKIN055076TCMBANKIN058627
Etcm Ingredient
(±)-AnabasineAnabasine
Itcmdb Generated
ITX-INGREDIENT-06BD3B287AD4ITX-INGREDIENT-18046A6A1CA8ITX-INGREDIENT-4E2FD8F48016ITX-INGREDIENT-87E6A4D259FFITX-INGREDIENT-F0760B9023B5
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.45914
Jx
2.04049
Jy
2.09459
Bic
0.61478
Cic
1.12581
Phi
2.3714
Sic
0.68596
Log D
-0.066
Sc 0
12
Sc 1
13
Sc 2
16
Alog P
1.162
Chi 0
8.22576
Chi 1
5.96632
Chi 2
4.79617
In Ch I
InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m1/s1
Mol Wt
162.236
Pmi X
26.22126.2447
Energy
13.1414.13
Sc 3 C
2
Sc 3 P
20
Smiles
C1([H])([H])C([H])([H])[C@]([H])(c2c([H])c([H])c([H])nc2[H])N([H])C([H])([H])C1([H])[H]C1CCNC(C1)C2=CN=CC=C2n1c([H])c([C@@]2([H])N([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c([H])c1[H]
Zagreb
58
Chi 3 C
0.33333
Chi 3 P
3.96632
Chi V 0
7.16239
Chi V 1
4.59956
Chi V 2
3.28885
Kappa 1
8.59171
Kappa 2
4.29687
Kappa 3
2.25
Mol Log P
1.8962
Sc 3 Ch
0
Alog P Mr
48.96
Chi 3 Ch
0
Dipole X
-0.063920.76272
Dipole Y
-0.917530.51405
Dipole Z
0.175410.17542
Iac Mean
1.29573
In Ch Ikey
MTXSIJUGVMTTMU-SNVBAGLBSA-NMTXSIJUGVMTTMU-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
烟草瓜木;烟草;尖形菸草;无叶假木贼;毛八角枫;尖形烟草;菸草;百日草菸草
Admet Bbb
-0.176
Chi V 3 C
0.19828
Chi V 3 P
2.39709
Es Sum D O
0
Es Sum T N
0
E Adj Equ
118.318
E Adj Mag
160
Hba Count
1
Hbd Count
1
Iac Total
33.6892
Jurs Rasa
0.871360.87193
Jurs Rncg
0.38099
Jurs Rncs
6.249746.33307
Jurs Rpcg
0.36501
Jurs Rpcs
3.7909
Jurs Rpsa
0.128060.12863
Jurs Sasa
316.263319.38
Jurs Tasa
275.581278.48
Jurs Tpsa
40.681640.9003
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
47.361847.3743
Shadow Xz
31.516431.6357
Shadow Yz
18.367518.385
Shadow Nu
2.386162.39916
Tcm Name2
GUA MU;YAN CAO;BAI RI CAO;JIAN XING YAN CAO;WU YE JIA MU ZEI;MAO BA JIAO FENG;JIAN XING YAN CAO;JIAN XING YAN CAO;YAN CAOYAN CAO
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/414.mol2/TCM_database/2003_3d_all/415.mol2/TCM_database/2007_3d_all/01125.mol2
Reference
6, 658658, 661
Chi V 3 Ch
0
Dipole Mag
0.936330.93636
Es Sum Aa N
4.119
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
3.67501
Kappa 3 Am
1.84304
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.941
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.33
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.495
Es Sum Sss N
0
Jurs Dpsa 1
-166.517-168.668
Jurs Dpsa 3
20.900221.0656
Jurs Fnsa 1
0.763250.76405
Jurs Fnsa 2
-0.62075-0.6214
Jurs Fnsa 3
-0.05902-0.05913
Jurs Fpsa 1
0.235940.23674
Jurs Fpsa 2
0.021670.02175
Jurs Fpsa 3
0.006940.00696
Jurs Pnsa 1
241.39244.024
Jurs Pnsa 2
-196.318-198.461
Jurs Pnsa 3
-18.6989-18.849
Jurs Ppsa 1
74.873175.3562
Jurs Ppsa 3
2.201332.21657
Jurs Wnsa 1
76.342777.9363
Jurs Wnsa 2
-62.0882-63.3843
Jurs Wnsa 3
-5.91378-6.01999
Jurs Wpsa 1
23.679624.0673
Jurs Wpsa 3
0.696190.70792
Num Pi Bonds
0
Tcm Name En
Common TobaccoPlaneleaf Alangium ;Youth-and-old-age ;Common Tobacco;Acuminate Tobacco*;Leafless Anabasis;Kurz Alangium ;Acuminate Tobacco*
Admet Psa 2 D
24.071
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
5.064
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.548
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
1.1621.163
Admet Ext Ppb
-8.05708
Drug Likeness
0.682
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
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
12
Organic Count
12
Rad Of Gyration
2.055452.05983
Shadow Xyfrac
0.77371
Shadow Xzfrac
0.706290.70716
Shadow Yzfrac
0.716660.71969
Strain Energy
14.4314.49
Es Count Ss Ch2
4
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
360.982
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.338210.3404
Shadow Ylength
5.921065.92138
Shadow Zlength
4.309994.33257
Admet Bbb Level
2
Isomeric Smiles
C1CCNC(C1)C2=CN=CC=C2C1CCN[C@H](C1)C2=CN=CC=C2
Molecular Savol
313.635
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.89297
Admet Solubility
-1.98
Canonical Smiles
C1CCNC(C1)C2=CN=CC=C2
Herb Alias Names
3-(piperidin-2-yl)pyridine13078-04-1(+/-)-Anabasine3-piperidin-2-ylpyridine(+-)-AnabasineDL-Anabasine(R,S)-ANABASINE2-Pyridin-3-ylpiperidinePyridine, 3-(2-piperidinyl)-
Minimized Energy
-0.3-1.35
Molecular Weight
162.120
Molecular Volume
139.6139.94
Molecular Weight
0162.23 g/mol162.232
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
45.9643
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.499
Admet Ext Hepatotoxic
-2.2609
Admet Unknown Alog P98
0
Molecular Surface Area
176.31
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
24.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.127
Admet Ext Ppb Applicability#Md
9.37015
Fda Maximum Daily Dose (Fdamdd)
0.6720.914
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.3153
Admet Ext Ppb Applicability#Mdpvalue
0.985702
Molecular Fractional Polar Surface Area
0.141
Admet Ext Hepatotoxic Applicability#Md
9.60998
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.282372
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.192444
Quantitative Estimate Of Drug Likeness（Qed）
0.682