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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26870
- Core Entity Id
- 33058
- Source Entity Count
- 1
- Preferred Name
- Muscopyridine
- Name En
- Pubchem Id
- 193306
- Smiles Canonical
- CC1CCCCCCCCC2=NC(=CC=C2)C1
- Molecular Formula
- C16H25N
- Molecular Weight
- 231.3830
- Inchikey
- IMNKABOILQOFDL-CQSZACIVSA-N
- Inchi
- InChI=1S/C16H25N/c1-14-9-6-4-2-3-5-7-10-15-11-8-12-16(13-14)17-15/h8,11-12,14H,2-7,9-10,13H2,1H3/t14-/m1/s1
- Isomeric Smiles
- C[C@@H]1CCCCCCCCC2=NC(=CC=C2)C1
- Cas Id
- 501-08-6
- Ob Score
- Mol Logp
- 4.5470
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6380
- Polar Surface Area
- 12.8900
- Molecular Volume
- 219.8600
- Alogp
- 5.1950
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Muscopyridine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Muscopyridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Muscopyridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
muscopyridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene
Role
alias
Source
HERB_v2
Preferred
No
Name
16-Azabicyclo(10.3.1)hexadeca-1(16),12,14-triene, 3-methyl-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-Azabicyclo(10.3.1)hexadeca-1(16),12,14-triene, 3-methyl-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
501-08-6
Role
alias
Source
HERB_v2
Preferred
No
Name
501-08-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229177
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229177
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20964514
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20964514
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2185678
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2185678
Role
alias
Source
itcmdb_public
Preferred
No
Name
麝香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHE XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Abelmusk
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene16-Azabicyclo(10.3.1)hexadeca-1(16),12,14-triene, 3-methyl-, (R)-501-08-6CHEBI:229177DTXSID20964514SCHEMBL2185678麝香SHE XIANGAbelmusk
Cross References
Trusted external identifiers retained for this final record.
Cas
501-08-6
Herb
HBIN036018
Npass
NPC159386
Tcmid
15122
Sym Map
SMIT19569
Tcm Id
2496
Pub Chem
1933065319970
Tcmbank
TCMBANKIN035513TCMBANKIN053646
Itcmdb Generated
ITX-INGREDIENT-95B46470CB43
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.93982
Jx
1.99863
Jy
2.02102
Bic
0.66931
Cic
1.14763
Phi
5.02719
Sic
0.71923
Log D
5.195
Sc 0
17
Sc 1
18
Sc 2
22
Type
Other ingredients
Alog P
5.195
Chi 0
11.9244
Chi 1
8.34333
Chi 2
6.9382
In Ch I
InChI=1S/C16H25N/c1-14-9-6-4-2-3-5-7-10-15-11-8-12-16(13-14)17-15/h8,11-12,14H,2-7,9-10,13H2,1H3/t14-/m1/s1
Mol Wt
231.383
Pmi X
118.7
Cas Id
501-08-6
Energy
21.72
Sc 3 C
3
Sc 3 P
25
Smiles
CC1CCCCCCCCC2=NC(=CC=C2)C1
Zagreb
80
Chi 3 C
0.69692
Chi 3 P
5.1864
Chi V 0
11.1206
Chi V 1
7.29218
Chi V 2
5.58955
Kappa 1
13.4321
Kappa 2
7.43801
Kappa 3
5.0176
Mol Log P
4.547000000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
72.69
Chi 3 Ch
0
Dipole X
-1.37706
Dipole Y
-0.1972
Dipole Z
-0.01295
Iac Mean
1.1043
In Ch Ikey
IMNKABOILQOFDL-CQSZACIVSA-N
Is Chiral
0
Suppress
0
Tcm Name
麝香
Admet Bbb
1.274
Chi V 3 C
0.47124
Chi V 3 P
3.80187
Es Sum D O
0
Es Sum T N
0
E Adj Equ
185.697
E Adj Mag
240.215
Hba Count
1
Hbd Count
0
Iac Total
46.3809
Jurs Rasa
0.99071
Jurs Rncg
0.29281
Jurs Rncs
1.08875
Jurs Rpcg
0.50162
Jurs Rpcs
3.02886
Jurs Rpsa
0.00928
Jurs Sasa
400.546
Jurs Tasa
396.828
Jurs Tpsa
3.7182
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
71.1703
Shadow Xz
36.5424
Shadow Yz
32.1776
Shadow Nu
2.6294
Tcm Name2
SHE XIANG
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/6090.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.39116
Es Sum Aa N
4.787
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
12.6029
Kappa 2 Am
6.78117
Kappa 3 Am
4.49189
Num Hdonors
0
Num Chains
1
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
6.566
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.6
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
2.369
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-375.91
Jurs Dpsa 3
19.1497
Jurs Fnsa 1
0.96924
Jurs Fnsa 2
-0.85341
Jurs Fnsa 3
-0.04656
Jurs Fpsa 1
0.03075
Jurs Fpsa 2
0.00251
Jurs Fpsa 3
0.00125
Jurs Pnsa 1
388.228
Jurs Pnsa 2
-341.826
Jurs Pnsa 3
-18.6469
Jurs Ppsa 1
12.3178
Jurs Ppsa 3
0.50281
Jurs Wnsa 1
155.503
Jurs Wnsa 2
-136.917
Jurs Wnsa 3
-7.46894
Jurs Wpsa 1
4.93385
Jurs Wpsa 3
0.20139
Num Pi Bonds
0
Tcm Name En
Abelmusk
Admet Psa 2 D
11.26
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
12.053
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.79
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
5.195
Admet Ext Ppb
0.956936
Drug Likeness
0.638
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
17
Organic Count
17
Rad Of Gyration
2.35482
Shadow Xyfrac
0.65
Shadow Xzfrac
0.77435
Shadow Yzfrac
0.77272
Strain Energy
15.35
Es Count Ss Ch2
9
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
231.199
Molecular Sasa
482.191
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
11.1393
Shadow Ylength
9.8294
Shadow Zlength
4.23643
Admet Bbb Level
0
Isomeric Smiles
C[C@@H]1CCCCCCCCC2=NC(=CC=C2)C1
Molecular Savol
413.151
Num Atom Classes
17
Num Bridge Bonds
17
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.31892
Admet Solubility
-5.987
Canonical Smiles
CC1CCCCCCCCC2=NC(=CC=C2)C1
Herb Alias Names
501-08-6(3R)-3-methyl-16-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene16-Azabicyclo(10.3.1)hexadeca-1(16),12,14-triene, 3-methyl-, (R)-SCHEMBL2185678DTXSID20964514CHEBI:229177
Minimized Energy
6.37
Molecular Volume
219.86
Molecular Weight
231.38
Num Macro Chains
0
Molecular Formula
C16H25N
Molecular Formula
C16H25N
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
30.877
Num Bridge Head Atoms
2
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.036
Admet Ext Hepatotoxic
-3.38224
Admet Unknown Alog P98
0
Molecular Surface Area
267.41
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
12.89
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.064
Admet Ext Ppb Applicability#Md
9.02406
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.9597
Admet Ext Ppb Applicability#Mdpvalue
0.996382
Molecular Fractional Polar Surface Area
0.048
Admet Ext Hepatotoxic Applicability#Md
10.3043
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000335
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.044481