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
Herb: 2Ingredient: 1Target: 13Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27713
- Core Entity Id
- 33985
- Source Entity Count
- 1
- Preferred Name
- (+)-n-methylconiine
- Name En
- Pubchem Id
- 169683
- Smiles Canonical
- CCCC1CCCCN1C
- Molecular Formula
- C9H19N
- Molecular Weight
- 141.2580
- Inchikey
- CUBHREGSQFAWDJ-VIFPVBQESA-N
- Inchi
- InChI=1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/t9-/m0/s1
- Isomeric Smiles
- CCC[C@H]1CCCCN1C
- Cas Id
- Ob Score
- Mol Logp
- 2.2708
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5700
- Polar Surface Area
- 3.2400
- Molecular Volume
- 144.7400
- Alogp
- 2.5940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-N-Methylconiine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-n-methylconiine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-n-methylconiine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-n-methylconiine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-1-methyl-2-propylpiperidine
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-1-methyl-2-propylpiperidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-1-methyl-2-propylpiperidine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-1-methyl-2-propylpiperidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
35305-13-6
Role
alias
Source
HERB_v2
Preferred
No
Name
35305-13-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
KO6UG4YXE1
Role
alias
Source
HERB_v2
Preferred
No
Name
KO6UG4YXE1
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYLCONIINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYLCONIINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylconiine
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylconiine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piperidine, 1-methyl-2-propyl-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Piperidine, 1-methyl-2-propyl-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-KO6UG4YXE1
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-KO6UG4YXE1
Role
alias
Source
itcmdb_public
Preferred
No
Name
毒参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Poison hemlock ;Poisonous Buttercup
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-1-methyl-2-propylpiperidine(S)-1-methyl-2-propylpiperidine35305-13-6KO6UG4YXE1METHYLCONIINE [MI]MethylconiinePiperidine, 1-methyl-2-propyl-, (S)-UNII-KO6UG4YXE1毒参DU SHENPoison hemlock ;Poisonous Buttercup
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037073
Npass
NPC239729
Tcmid
14243
Pub Chem
169683
Tcmbank
TCMBANKIN022859TCMBANKIN056561
Etcm Ingredient
(+)-N-Methylconiine
Itcmdb Generated
ITX-INGREDIENT-D6AA94F22D2FITX-INGREDIENT-128892F5604B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.64643
Jx
2.20197
Jy
2.26554
Bic
0.79665
Cic
0.67548
Phi
3.1991
Sic
0.79665
Log D
1.154
Sc 0
10
Sc 1
10
Sc 2
12
Alog P
2.594
Chi 0
7.39734
Chi 1
4.84253
Chi 2
3.81049
In Ch I
InChI=1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/t9-/m0/s1
Mol Wt
141.258
Pmi X
25.5352
Energy
4.67
Sc 3 C
2
Sc 3 P
14
Smiles
CCCC1CCCCN1C
Zagreb
44
Chi 3 C
0.40236
Chi 3 P
2.94858
Chi V 0
7.2672
Chi V 1
4.54524
Chi V 2
3.41888
Kappa 1
8.1
Kappa 2
4
Kappa 3
2.28571
Mol Log P
2.2708
Sc 3 Ch
0
Alog P Mr
45.672
Chi 3 Ch
0
Dipole X
0.04197
Dipole Y
-0.03649
Dipole Z
0.03663
Iac Mean
1.09108
In Ch Ikey
CUBHREGSQFAWDJ-VIFPVBQESA-N
Is Chiral
0
Tcm Name
毒参
Admet Bbb
0.595
Chi V 3 C
0.31167
Chi V 3 P
2.54341
Es Sum D O
0
Es Sum T N
0
E Adj Equ
79.504
E Adj Mag
110.039
Hba Count
0
Hbd Count
0
Iac Total
31.6415
Jurs Rasa
0.98111
Jurs Rncg
0.5019
Jurs Rncs
2.96394
Jurs Rpcg
1
Jurs Rpcs
8.69494
Jurs Rpsa
0.01888
Jurs Sasa
312.644
Jurs Tasa
306.738
Jurs Tpsa
5.90539
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
45.09
Shadow Xz
31.5826
Shadow Yz
21.2822
Shadow Nu
2.51674
Tcm Name2
DU SHEN
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/5566.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.06659
Es Sum Aa N
0
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
8.0604
Kappa 2 Am
3.96891
Kappa 3 Am
2.26289
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
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
4.543
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.52
Jurs Dpsa 1
-295.254
Jurs Dpsa 3
13.7064
Jurs Fnsa 1
0.97218
Jurs Fnsa 2
-0.58751
Jurs Fnsa 3
-0.04359
Jurs Fpsa 1
0.02781
Jurs Fpsa 2
0.00025
Jurs Fpsa 3
0.00025
Jurs Pnsa 1
303.949
Jurs Pnsa 2
-183.68
Jurs Pnsa 3
-13.6255
Jurs Ppsa 1
8.69494
Jurs Ppsa 3
0.08092
Jurs Wnsa 1
95.0276
Jurs Wnsa 2
-57.4263
Jurs Wnsa 3
-4.25992
Jurs Wpsa 1
2.71841
Jurs Wpsa 3
0.0253
Num Pi Bonds
0
Tcm Name En
Poison hemlock ;Poisonous Buttercup
Admet Psa 2 D
3.352
Es Count Aa N
0
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
8.367
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.901
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
2.594
Admet Ext Ppb
-2.71944
Drug Likeness
0.57
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
2
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
1
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.55299
Shadow Xyfrac
0.61912
Shadow Xzfrac
0.75915
Shadow Yzfrac
0.73544
Strain Energy
1.2
Es Count Ss Ch2
6
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
141.152
Molecular Sasa
349.494
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.2324
Shadow Ylength
7.11746
Shadow Zlength
4.06572
Admet Bbb Level
1
Isomeric Smiles
CCC[C@H]1CCCCN1C
Molecular Savol
296.273
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
4.50235
Admet Solubility
-2.911
Canonical Smiles
CCCC1CCCCN1C
Herb Alias Names
Methylconiine(2S)-1-methyl-2-propylpiperidine35305-13-6Piperidine, 1-methyl-2-propyl-, (S)-(S)-1-methyl-2-propylpiperidineKO6UG4YXE1UNII-KO6UG4YXE1METHYLCONIINE [MI](+)-METHYLCONIINE
Minimized Energy
3.47
Molecular Weight
141.150
Molecular Volume
144.74
Molecular Weight
141.25 g/mol
Num Macro Chains
0
Molecular Formula
C9H19N
Molecular Formula
C9H19N
Molecular Formula
C9H19N
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
11.7765
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.802
Admet Ext Hepatotoxic
-8.28013
Admet Unknown Alog P98
0
Molecular Surface Area
183.92
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
1
Molecular Polar Surface Area
3.24
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.033
Admet Ext Ppb Applicability#Md
10.7895
Fda Maximum Daily Dose (Fdamdd)
0.167
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.54834
Admet Ext Ppb Applicability#Mdpvalue
0.596283
Molecular Fractional Polar Surface Area
0.017
Admet Ext Hepatotoxic Applicability#Md
5.67246
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.214713
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999998
Quantitative Estimate Of Drug Likeness（Qed）
0.570