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Herb: 5Ingredient: 1Target: 13Links: 18
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1305
- Core Entity Id
- 4643
- Source Entity Count
- 1
- Preferred Name
- 2,6-nonamethylene pyridine
- Name En
- Pubchem Id
- 5320193
- Smiles Canonical
- C1CCCCC2=NC(=CC=C2)CCCC1
- Molecular Formula
- C14H21N
- Molecular Weight
- 203.3290
- Inchikey
- QBGSZFGDIXJTOI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H21N/c1-2-4-6-9-13-11-8-12-14(15-13)10-7-5-3-1/h8,11-12H,1-7,9-10H2
- Isomeric Smiles
- C1CCCCC2=NC(=CC=C2)CCCC1
- Cas Id
- Ob Score
- 68.9350
- Mol Logp
- 3.9109
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6230
- Polar Surface Area
- 12.8900
- Molecular Volume
- 184.8700
- Alogp
- 4.4870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,6-Nonamethylene Pyridine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6-Nonamethylene pyridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6-Nonamethylene pyridine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,6-nonamethylene pyridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6-nonamethylene pyridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene
Role
alias
Source
TCMBank
Preferred
No
Name
15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene
Role
alias
Source
HERB_v2
Preferred
No
Name
15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-nonamethylene pyridine
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZ5U
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:228977
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228977
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.
15-azabicyclo[9.3.1]pentadeca-1(15),11,13-trieneAC1NSZ5UCHEBI:228977麝香SHE XIANGAbelmusk
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004958
Npass
NPC4373
Tcmid
15673
Tcmsp
MOL002476
Sym Map
SMIT01084
Pub Chem
5320193
Tcmbank
TCMBANKIN032092TCMBANKIN053647
Etcm Ingredient
2,6-Nonamethylene pyridine
Itcmdb Generated
ITX-INGREDIENT-0A0164D27FE0ITX-INGREDIENT-2397627DEAF3
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.19679
Jx
1.98471
Jy
2.00977
Bic
0.51714
Cic
1.71009
Phi
4.18809
Sic
0.56228
Log D
4.487
Sc 0
15
Sc 1
16
Sc 2
19
Type
Other ingredients
Alog P
4.487
Chi 0
10.3471
Chi 1
7.44949
Chi 2
5.95088
In Ch I
InChI=1S/C14H21N/c1-2-4-6-9-13-11-8-12-14(15-13)10-7-5-3-1/h8,11-12H,1-7,9-10H2
Mol Wt
203.329
Pmi X
73.6617
Energy
203.96
Sc 3 C
2
Sc 3 P
22
Smiles
C1CCCCC2=NC(=CC=C2)CCCC1
Zagreb
70
Chi 3 C
0.40824
Chi 3 P
4.61615
Chi V 0
9.54322
Chi V 1
6.39833
Chi V 2
4.59513
Kappa 1
11.4844
Kappa 2
6.55401
Kappa 3
4.16528
Mol Log P
3.910900000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
63.54
Chi 3 Ch
0
Dipole X
0.47084
Dipole Y
-0.87568
Dipole Z
0.03005
Iac Mean
1.1271
In Ch Ikey
QBGSZFGDIXJTOI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
68.93568.9350349368.935035
Suppress
0
Tcm Name
麝香
Admet Bbb
1.055
Chi V 3 C
0.18257
Chi V 3 P
3.23027
Es Sum D O
0
Es Sum T N
0
E Adj Equ
155.115
E Adj Mag
199.421
Hba Count
1
Hbd Count
0
Iac Total
40.5757
Jurs Rasa
0.99399
Jurs Rncg
0.33075
Jurs Rncs
0.72341
Jurs Rpcg
0.5
Jurs Rpcs
3.50213
Jurs Rpsa
0.006
Jurs Sasa
364.235
Jurs Tasa
362.048
Jurs Tpsa
2.18718
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
60.1045
Shadow Xz
34.437
Shadow Yz
27.1962
Shadow Nu
2.42142
Tcm Name2
SHE XIANG
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/6338.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.99468
Es Sum Aa N
4.706
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
10.6606
Kappa 2 Am
5.89284
Kappa 3 Am
3.65472
Num Hdonors
0
Num Chains
0
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
6.521
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.598
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
0
Es Sum Sss N
0
Jurs Dpsa 1
-336.701
Jurs Dpsa 3
16.175
Jurs Fnsa 1
0.9622
Jurs Fnsa 2
-0.75007
Jurs Fnsa 3
-0.04288
Jurs Fpsa 1
0.03779
Jurs Fpsa 2
0.00307
Jurs Fpsa 3
0.00153
Jurs Pnsa 1
350.468
Jurs Pnsa 2
-273.2
Jurs Pnsa 3
-15.6148
Jurs Ppsa 1
13.767
Jurs Ppsa 3
0.56017
Jurs Wnsa 1
127.653
Jurs Wnsa 2
-99.5089
Jurs Wnsa 3
-5.68746
Jurs Wpsa 1
5.01442
Jurs Wpsa 3
0.20403
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
12.007
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
4.487
Admet Ext Ppb
-0.814219
Drug Likeness
0.623
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
0
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
21
Num Ring Bonds
16
Organic Count
15
Rad Of Gyration
1.8328
Shadow Xyfrac
0.68428
Shadow Xzfrac
0.71819
Shadow Yzfrac
0.74973
Strain Energy
45.75
Es Count Ss Ch2
9
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
203.167
Molecular Sasa
442.324
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
10.7752
Shadow Ylength
8.15163
Shadow Zlength
4.44995
Admet Bbb Level
0
Isomeric Smiles
C1CCCCC2=NC(=CC=C2)CCCC1
Molecular Savol
380.59
Molecule Weight
203.36
Num Atom Classes
9
Num Bridge Bonds
16
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.0744
Admet Solubility
-5.217
Canonical Smiles
C1CCCCC2=NC(=CC=C2)CCCC1
Herb Alias Names
15-azabicyclo[9.3.1]pentadeca-1(15),11,13-trieneCHEBI:228977
Minimized Energy
158.21
Molecular Weight
203.170
Molecular Volume
184.87
Molecular Weight
203.36
Molecule Formula
C14H21N
Num Macro Chains
0
Molecular Formula
C14H21N
Molecular Formula
C14H21N
Molecular Formula
C14H21N
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
16
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
0
Num Meso Stereo Atoms
0
Molecular Solubility
-5.301
Admet Ext Hepatotoxic
-2.81061
Admet Unknown Alog P98
0
Molecular Surface Area
230.69
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
0.069
Admet Ext Ppb Applicability#Md
9.27816
Fda Maximum Daily Dose (Fdamdd)
0.505
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4288
Admet Ext Ppb Applicability#Mdpvalue
0.989833
Molecular Fractional Polar Surface Area
0.055
Admet Ext Hepatotoxic Applicability#Md
10.2948
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000109
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.045537
Quantitative Estimate Of Drug Likeness（Qed）
0.623