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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1233
- Core Entity Id
- 4564
- Source Entity Count
- 1
- Preferred Name
- 2,6-decamethylene pyridine
- Name En
- Pubchem Id
- 5316410
- Smiles Canonical
- C1CCCCCC2=CC=CC(=N2)CCCC1
- Molecular Formula
- C15H23N
- Molecular Weight
- 217.3560
- Inchikey
- YZPIVPVXEUAVNR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H23N/c1-2-4-6-8-11-15-13-9-12-14(16-15)10-7-5-3-1/h9,12-13H,1-8,10-11H2
- Isomeric Smiles
- C1CCCCCC2=CC=CC(=N2)CCCC1
- Cas Id
- Ob Score
- Mol Logp
- 4.3010
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6310
- Polar Surface Area
- 12.8900
- Molecular Volume
- 200.6500
- Alogp
- 4.9430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,6-Decamethylene Pyridine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6-Decamethylene pyridine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,6-decamethylene pyridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6-decamethylene pyridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6-decamethylene pyridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
16-azabicyclo[10.3.1]hexadeca-1(16),12,14-triene
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-azabicyclo[10.3.1]hexadeca-1(16),12,14-triene
Role
alias
Source
HERB_v2
Preferred
No
Name
4432-68-2
Role
alias
Source
HERB_v2
Preferred
No
Name
4432-68-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228975
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228975
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70415703
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70415703
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.
16-azabicyclo[10.3.1]hexadeca-1(16),12,14-triene4432-68-2CHEBI:228975DTXSID70415703麝香SHE XIANGAbelmusk
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004870
Npass
NPC294289
Tcmid
4830
Sym Map
SMIT20543
Pub Chem
5316410
Tcmbank
TCMBANKIN001547TCMBANKIN053641
Etcm Ingredient
2,6-Decamethylene pyridine
Itcmdb Generated
ITX-INGREDIENT-A58AC4C3399FITX-INGREDIENT-A782AD83C592ITX-INGREDIENT-BC74E240F02C
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.125
Jx
1.93505
Jy
1.95801
Bic
0.49167
Cic
1.875
Phi
4.84987
Sic
0.53125
Log D
4.944
Sc 0
16
Sc 1
17
Sc 2
20
Type
Other ingredients
Alog P
4.943
Chi 0
11.0542
Chi 1
7.94949
Chi 2
6.30443
In Ch I
InChI=1S/C15H23N/c1-2-4-6-8-11-15-13-9-12-14(16-15)10-7-5-3-1/h9,12-13H,1-8,10-11H2
Mol Wt
217.3559999999999
Pmi X
86.2116
Energy
204.36
Sc 3 C
2
Sc 3 P
23
Smiles
C1CCCCCC2=CC=CC(=N2)CCCC1
Zagreb
74
Chi 3 C
0.40824
Chi 3 P
4.86615
Chi V 0
10.2503
Chi V 1
6.89833
Chi V 2
4.94868
Kappa 1
12.4567
Kappa 2
7.34999
Kappa 3
4.81663
Mol Log P
4.301000000000004
Sc 3 Ch
0
Version
v2
Alog P Mr
68.141
Chi 3 Ch
0
Dipole X
0.65756
Dipole Y
1.03407
Dipole Z
0.02621
Iac Mean
1.11501
In Ch Ikey
YZPIVPVXEUAVNR-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
麝香
Admet Bbb
1.196
Chi V 3 C
0.18257
Chi V 3 P
3.48027
Es Sum D O
0
Es Sum T N
0
E Adj Equ
167.636
E Adj Mag
212.877
Hba Count
1
Hbd Count
0
Iac Total
43.4854
Jurs Rasa
0.99542
Jurs Rncg
0.30958
Jurs Rncs
0.54169
Jurs Rpcg
0.5
Jurs Rpcs
3.86441
Jurs Rpsa
0.00457
Jurs Sasa
382.395
Jurs Tasa
380.645
Jurs Tpsa
1.74974
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
65.9405
Shadow Xz
35.0739
Shadow Yz
26.9462
Shadow Nu
2.65092
Tcm Name2
SHE XIANG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/2011.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.22572
Es Sum Aa N
4.736
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
11.63
Kappa 2 Am
6.67222
Kappa 3 Am
4.28233
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
6.545
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.605
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
-353.412
Jurs Dpsa 3
17.0831
Jurs Fnsa 1
0.9621
Jurs Fnsa 2
-0.80127
Jurs Fnsa 3
-0.04314
Jurs Fpsa 1
0.03789
Jurs Fpsa 2
0.00308
Jurs Fpsa 3
0.00154
Jurs Pnsa 1
367.903
Jurs Pnsa 2
-306.398
Jurs Pnsa 3
-16.4934
Jurs Ppsa 1
14.4916
Jurs Ppsa 3
0.58965
Jurs Wnsa 1
140.684
Jurs Wnsa 2
-117.165
Jurs Wnsa 3
-6.307
Jurs Wpsa 1
5.5415
Jurs Wpsa 3
0.22548
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
13.446
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
4.943
Admet Ext Ppb
0.567087
Drug Likeness
0.631
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
23
Num Ring Bonds
17
Organic Count
16
Rad Of Gyration
1.93107
Shadow Xyfrac
0.70639
Shadow Xzfrac
0.7585
Shadow Yzfrac
0.76522
Strain Energy
49.68
Es Count Ss Ch2
10
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
217.183
Molecular Sasa
467.104
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
11.0716
Shadow Ylength
8.43125
Shadow Zlength
4.17652
Admet Bbb Level
0
Isomeric Smiles
C1CCCCCC2=CC=CC(=N2)CCCC1
Molecular Savol
401.102
Num Atom Classes
9
Num Bridge Bonds
17
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.0744
Admet Solubility
-5.667
Canonical Smiles
C1CCCCCC2=CC=CC(=N2)CCCC1
Herb Alias Names
16-azabicyclo[10.3.1]hexadeca-1(16),12,14-triene4432-68-2DTXSID70415703CHEBI:228975
Minimized Energy
154.68
Molecular Weight
217.180
Molecular Volume
200.65
Molecular Weight
217.35
Num Macro Chains
0
Molecular Formula
C15H23N
Molecular Formula
C15H23N
Molecular Formula
C15H23N
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
17
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
-5.847
Admet Ext Hepatotoxic
-2.65772
Admet Unknown Alog P98
0
Molecular Surface Area
248.11
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
0.066
Admet Ext Ppb Applicability#Md
9.41019
Fda Maximum Daily Dose (Fdamdd)
0.460
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6491
Admet Ext Ppb Applicability#Mdpvalue
0.983503
Molecular Fractional Polar Surface Area
0.051
Admet Ext Hepatotoxic Applicability#Md
10.3937
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000063
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.035495
Quantitative Estimate Of Drug Likeness（Qed）
0.631