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Herb: 4Ingredient: 1Target: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37318
- Core Entity Id
- 44685
- Source Entity Count
- 1
- Preferred Name
- Gamma-coniceine
- Name En
- Pubchem Id
- 442632
- Smiles Canonical
- CCCC1=NCCCC1
- Molecular Formula
- C8H15N
- Molecular Weight
- 125.2150
- Inchikey
- PQSOVRNZJIENNW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3
- Isomeric Smiles
- CCCC1=NCCCC1
- Cas Id
- Ob Score
- Mol Logp
- 2.4114
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5370
- Polar Surface Area
- 12.3600
- Molecular Volume
- 125.1900
- Alogp
- 1.9910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gamma-coniceine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamma-coniceine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gamma-Coniceine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
gamma-Coniceine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
γ-Coniceine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
萨芭芦荟;基氏芦荟;拉氏芦荟;贝利芦荟;毒参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
贝利芦荟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI LI LU HUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SA BA LU HUI;JI SHI LU HUI;LA SHI LU HUI;BEI LI LU HUI;DU SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bally Aloe*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Saba Aloe ;GiIiIand AIoe* ;Ruspol Aloe* ;BaIIy AIoe*;Poison hemlock
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.gamma.-Coniceine
Role
alias
Source
HERB_v2
Preferred
No
Name
.gamma.-Coniceine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1604-01-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
1604-01-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,4,5-Tetrahydro-6-propylpyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,4,5-Tetrahydro-6-propylpyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Propyl-2,3,4,5-tetrahydropyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Propyl-2,3,4,5-tetrahydropyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0106092
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0106092
Role
alias
Source
HERB_v2
Preferred
No
Name
PHK73QLK4Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
PHK73QLK4Z
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyridine, 2,3,4,5-tetrahydro-6-propyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyridine, 2,3,4,5-tetrahydro-6-propyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-PHK73QLK4Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-PHK73QLK4Z
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Conicein
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Conicein
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
γ-Coniceine萨芭芦荟;基氏芦荟;拉氏芦荟;贝利芦荟;毒参贝利芦荟BEI LI LU HUISA BA LU HUI;JI SHI LU HUI;LA SHI LU HUI;BEI LI LU HUI;DU SHENBally Aloe*Saba Aloe ;GiIiIand AIoe* ;Ruspol Aloe* ;BaIIy AIoe*;Poison hemlock.gamma.-Coniceine1604-01-92,3,4,5-Tetrahydro-6-propylpyridine6-Propyl-2,3,4,5-tetrahydropyridineBRN 0106092PHK73QLK4ZPyridine, 2,3,4,5-tetrahydro-6-propyl-UNII-PHK73QLK4Zgamma-Conicein
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027115HBIN049110
Npass
NPC208808NPC283770
Tcmid
308053979
Pub Chem
442632
Tcmbank
TCMBANKIN022618TCMBANKIN037441TCMBANKIN055489TCMBANKIN060798
Etcm Ingredient
gamma-Coniceine
Itcmdb Generated
ITX-INGREDIENT-8AB2883A03E1ITX-INGREDIENT-BC580616F187ITX-INGREDIENT-EA0BC7A04D4D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72548
Jx
2.24241
Jy
2.29291
Bic
0.82045
Cic
0.44444
Phi
2.7512
Sic
0.85979
Log D
1.916
Sc 0
9
Sc 1
9
Sc 2
10
Alog P
1.991
Chi 0
6.52709
Chi 1
4.43185
Chi 2
3.29271
In Ch I
InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3
Mol Wt
125.215
Pmi X
14.8772
Energy
1.49
Sc 3 C
1
Sc 3 P
11
Smiles
C1([H])([H])N=C(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]CCCC1=NCCCC1
Zagreb
38
Chi 3 C
0.20412
Chi 3 P
2.42166
Chi V 0
6.18985
Chi V 1
3.95404
Chi V 2
2.65505
Kappa 1
7.11111
Kappa 2
3.92
Kappa 3
2.38016
Mol Log P
2.4114
Sc 3 Ch
0
Alog P Mr
39.872
Chi 3 Ch
0
Dipole X
0.62691
Dipole Y
0.43642
Dipole Z
-0.02164
Iac Mean
1.14315
In Ch Ikey
PQSOVRNZJIENNW-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
萨芭芦荟;基氏芦荟;拉氏芦荟;贝利芦荟;毒参贝利芦荟
Admet Bbb
0.282
Chi V 3 C
0.1118
Chi V 3 P
1.74746
Es Sum D O
0
Es Sum T N
0
E Adj Equ
65.3143
E Adj Mag
86.4386
Hba Count
1
Hbd Count
0
Iac Total
27.4357
Jurs Rasa
0.93253
Jurs Rncg
0.56626
Jurs Rncs
11.0228
Jurs Rpcg
0.75827
Jurs Rpcs
30.0356
Jurs Rpsa
0.06746
Jurs Sasa
288.526
Jurs Tasa
269.06
Jurs Tpsa
19.4659
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
39.9147
Shadow Xz
29.608
Shadow Yz
16.8268
Shadow Nu
2.36012
Tcm Name2
BEI LI LU HUISA BA LU HUI;JI SHI LU HUI;LA SHI LU HUI;BEI LI LU HUI;DU SHEN
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/1592.mol2/TCM_database/2007_3d_all/03979.mol2
Reference
658, 728
Chi V 3 Ch
0
Dipole Mag
0.76417
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
4.435
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.78534
Kappa 2 Am
3.64916
Kappa 3 Am
2.16587
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
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
1.461
Es Sum S Ch3
2.219
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-196.746
Jurs Dpsa 3
16.8991
Jurs Fnsa 1
0.84095
Jurs Fnsa 2
-0.43671
Jurs Fnsa 3
-0.05297
Jurs Fpsa 1
0.15904
Jurs Fpsa 2
0.00815
Jurs Fpsa 3
0.0056
Jurs Pnsa 1
242.636
Jurs Pnsa 2
-126
Jurs Pnsa 3
-15.2818
Jurs Ppsa 1
45.89
Jurs Ppsa 3
1.61731
Jurs Wnsa 1
70.0069
Jurs Wnsa 2
-36.3543
Jurs Wnsa 3
-4.40921
Jurs Wpsa 1
13.2404
Jurs Wpsa 3
0.46663
Num Pi Bonds
0
Tcm Name En
Bally Aloe*Saba Aloe ;GiIiIand AIoe* ;Ruspol Aloe* ;BaIIy AIoe*;Poison hemlock
Admet Psa 2 D
11.323
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
7.549
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
1.991
Admet Ext Ppb
-5.43238
Drug Likeness
0.537
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
1
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
15
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.53998
Shadow Xyfrac
0.686
Shadow Xzfrac
0.71238
Shadow Yzfrac
0.68253
Strain Energy
0.81
Es Count Ss Ch2
6
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
125.12
Molecular Sasa
334.923
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.90412
Shadow Ylength
5.87479
Shadow Zlength
4.19643
Admet Bbb Level
1
Isomeric Smiles
CCCC1=NCCCC1
Molecular Savol
286.915
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.99786
Admet Solubility
-2.263
Canonical Smiles
CCCC1=NCCCC1
Herb Alias Names
6-Propyl-2,3,4,5-tetrahydropyridine1604-01-9gamma-Conicein2,3,4,5-Tetrahydro-6-propylpyridinePyridine, 2,3,4,5-tetrahydro-6-propyl-.gamma.-ConiceineBRN 0106092UNII-PHK73QLK4ZPHK73QLK4Z
Minimized Energy
0.68
Molecular Weight
125.120
Molecular Volume
125.19
Molecular Weight
125.21 g/mol125.211
Num Macro Chains
0
Molecular Formula
C8H15N
Molecular Formula
C8H15N
Molecular Formula
C8H15N
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
25.8418
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.501
Admet Ext Hepatotoxic
-3.93713
Admet Unknown Alog P98
0
Molecular Surface Area
158.87
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
12.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.077
Admet Ext Ppb Applicability#Md
9.56341
Fda Maximum Daily Dose (Fdamdd)
0.169
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.98966
Admet Ext Ppb Applicability#Mdpvalue
0.972297
Molecular Fractional Polar Surface Area
0.077
Admet Ext Hepatotoxic Applicability#Md
9.88805
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.1187
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.113846
Quantitative Estimate Of Drug Likeness（Qed）
0.537