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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22826
- Core Entity Id
- 28556
- Source Entity Count
- 1
- Preferred Name
- Pelletierine
- Name En
- Pubchem Id
- 3034881
- Smiles Canonical
- CC(=O)C[C@H]1CCCCN1
- Molecular Formula
- C8H15NO
- Molecular Weight
- 141.2140
- Inchikey
- JEIZLWNUBXHADF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3
- Isomeric Smiles
- CC(=O)CC1CCCCN1
- Cas Id
- Ob Score
- Mol Logp
- 1.1076
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6240
- Polar Surface Area
- 29.1000
- Molecular Volume
- 131.0200
- Alogp
- 0.5600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pelletierine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isopelletierine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isopelletierine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pelletierine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pelletierine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pelletierine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pelletierine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isopelletierine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gladiolus sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(+)-Pelletierine
Role
alias
Source
SymMap_v2
Preferred
No
Name
(+/-)-Pelletierine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+/-)-Pelletierine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Acetonylpiperidin
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-2-Acetonylpiperidin
Role
alias
Source
TCMBank
Preferred
No
Name
1-(Piperidin-2-yl)propan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(Piperidin-2-yl)propan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propanone, 1-(2S)-2-piperidinyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propanone, 1-(2S)-2-piperidinyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2858-67-5
Role
alias
Source
TCMBank
Preferred
No
Name
2858-67-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
4396-01-4
Role
alias
Source
HERB_v2
Preferred
No
Name
4396-01-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Methylnorlobelone
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Methylnorlobelone
Role
alias
Source
HERB_v2
Preferred
No
Name
AJ-08055
Role
alias
Source
SymMap_v2
Preferred
No
Name
AJ-08055
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006348100
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006348100
Role
alias
Source
SymMap_v2
Preferred
No
Name
ES1TAU75N3
Role
alias
Source
SymMap_v2
Preferred
No
Name
ES1TAU75N3
Role
alias
Source
TCMBank
Preferred
No
Name
Isopelletierin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopelletierin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopelletierine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopelletierine
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopunicine
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopunicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pelletierine, (+)-
Role
alias
Source
TCMBank
Preferred
No
Name
Pelletierine, (S)-(+)-
Role
alias
Source
TCMBank
Preferred
No
Name
Pelletierine, (S)-(+)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-ES1TAU75N3
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-ES1TAU75N3
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-NPL21M0A40 component JEIZLWNUBXHADF-QMMMGPOBSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-NPL21M0A40 component JEIZLWNUBXHADF-QMMMGPOBSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC1592
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC1592
Role
alias
Source
TCMBank
Preferred
No
Name
dl-Pelletierine
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-Pelletierine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
IsopelletierineGladiolus sp(+)-Pelletierine(+/-)-Pelletierine(S)-2-Acetonylpiperidin1-(Piperidin-2-yl)propan-2-one2-Propanone, 1-(2S)-2-piperidinyl-2858-67-54396-01-48-MethylnorlobeloneAJ-08055AKOS006348100ES1TAU75N3IsopelletierinIsopunicinePelletierine, (+)-Pelletierine, (S)-(+)-UNII-ES1TAU75N3UNII-NPL21M0A40 component JEIZLWNUBXHADF-QMMMGPOBSA-NZINC1592dl-Pelletierine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031016HBIN039090
Npass
NPC47110NPC8094
Tcmid
1677731364
Sym Map
SMIT01557
Tcm Id
19832363023631
Pub Chem
303488192987
Tcmbank
TCMBANKIN020711TCMBANKIN037163TCMBANKIN056893
Itcmdb Generated
ITX-INGREDIENT-3F762B7D9E2B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.64643
Jx
2.13638
Jy
2.20881
Bic
0.76499
Cic
0.67548
Phi
2.87273
Sic
0.79665
Log D
-0.613
Sc 0
10
Sc 1
10
Sc 2
12
Type
Other ingredients
Alog P
0.56
Chi 0
7.39734
Chi 1
4.78769
Chi 2
4.13358
In Ch I
InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3
Mol Wt
141.214
Pmi X
19.846719.8473
Energy
0.29
Sc 3 C
2
Sc 3 P
12
Smiles
C1([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C(C([H])([H])[H])=O)N([H])C1([H])[H]CC(=O)CC1CCCCN1
Zagreb
44
Chi 3 C
0.61237
Chi 3 P
2.52948
Chi V 0
6.52113
Chi V 1
4.0164
Chi V 2
3.05296
Kappa 1
8.1
Kappa 2
4
Kappa 3
3.11111
Mol Log P
1.1076
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
40.839
Chi 3 Ch
0
Dipole X
-2.45223-2.45224
Dipole Y
-0.28847-0.28883
Dipole Z
-0.19371-0.19394
Iac Mean
1.33972
In Ch Ikey
JEIZLWNUBXHADF-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-0.457
Chi V 3 C
0.28867
Chi V 3 P
1.94623
Es Sum D O
10.671
Es Sum T N
0
E Adj Equ
79.504
E Adj Mag
110.039
Hba Count
1
Hbd Count
1
Iac Total
33.493
Jurs Rasa
0.83530.83543
Jurs Rncg
0.41684
Jurs Rncs
5.92611
Jurs Rpcg
0.78995
Jurs Rpcs
5.34227
Jurs Rpsa
0.164560.16469
Jurs Sasa
298.401298.643
Jurs Tasa
249.255249.497
Jurs Tpsa
49.1463
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
41.843641.8815
Shadow Xz
31.929231.9346
Shadow Yz
19.365419.3675
Shadow Nu
2.374742.37492
Tcm Name2
Gladiolus sp
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/4483.mol2/TCM_database/2003_3d_all/6678.mol2
Reference
66658
Chi V 3 Ch
0
Dipole Mag
2.476732.47676
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
7.73384
Kappa 2 Am
3.7145
Kappa 3 Am
2.85366
Num Hdonors
1
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
1
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
0.305
Es Sum S Ch3
1.662
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.329
Es Sum Sss N
0
Jurs Dpsa 1
-217.007-217.249
Jurs Dpsa 3
21.502821.508
Jurs Fnsa 1
0.863320.86402
Jurs Fnsa 2
-0.64936-0.64988
Jurs Fnsa 3
-0.06684-0.0669
Jurs Fpsa 1
0.135970.13667
Jurs Fpsa 2
0.022530.02264
Jurs Fpsa 3
0.005160.00517
Jurs Pnsa 1
257.825
Jurs Pnsa 2
-193.925
Jurs Pnsa 3
-19.9611
Jurs Ppsa 1
40.576440.8179
Jurs Ppsa 3
1.54171.54683
Jurs Wnsa 1
76.935376.9976
Jurs Wnsa 2
-57.8675-57.9143
Jurs Wnsa 3
-5.95643-5.96125
Jurs Wpsa 1
12.108112.19
Jurs Wpsa 3
0.460040.46195
Num Pi Bonds
0
Admet Psa 2 D
30.111
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
5.552
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.477
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
0.56
Admet Ext Ppb
-5.57026
Drug Likeness
0.624
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
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.658781.65881
Shadow Xyfrac
0.668120.66875
Shadow Xzfrac
0.76181
Shadow Yzfrac
0.73437
Strain Energy
1.49
Es Count Ss Ch2
5
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
141.115
Molecular Sasa
335.683
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.976859.9773
Shadow Ylength
6.277086.27717
Shadow Zlength
4.200914.20142
Admet Bbb Level
2
Isomeric Smiles
CC(=O)CC1CCCCN1
Molecular Savol
288.342
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.71339
Admet Solubility
-1.08
Canonical Smiles
CC(=O)CC1CCCCN1
Herb Alias Names
Pelletierine4396-01-41-(Piperidin-2-yl)propan-2-oneIsopelletierindl-PelletierineIsopunicine8-Methylnorlobelone(+/-)-Pelletierine1-piperidin-2-ylpropan-2-one
Minimized Energy
-1.2
Molecular Volume
131.02131.36
Molecular Weight
141.21 g/mol141.211
Molecule Formula
C8H15NO
Num Macro Chains
0
Molecular Formula
C8H15NO
Molecular Formula
C8H15NO
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
58.5778
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.59
Admet Ext Hepatotoxic
-5.28655
Admet Unknown Alog P98
0
Molecular Surface Area
165.1
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
29.1
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.174
Admet Ext Ppb Applicability#Md
11.1938
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.95171
Admet Ext Ppb Applicability#Mdpvalue
0.387541
Molecular Fractional Polar Surface Area
0.176
Admet Ext Hepatotoxic Applicability#Md
9.14069
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.125364
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.387393