ITCMDBv1
IngredientID 22734

Norlobelanine

C21H23NO2

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Herb: 6Ingredient: 1Target: 15Links: 21
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22734
Core Entity Id
28453
Source Entity Count
1
Preferred Name
Norlobelanine
Name En
Pubchem Id
12311086
Smiles Canonical
C1CC(NC(C1)CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3
Molecular Formula
C21H23NO2
Molecular Weight
321.4200
Inchikey
OMAMGHBETNHQJC-KDURUIRLSA-N
Inchi
InChI=1S/C21H23NO2/c23-20(16-8-3-1-4-9-16)14-18-12-7-13-19(22-18)15-21(24)17-10-5-2-6-11-17/h1-6,8-11,18-19,22H,7,12-15H2/t18-,19+
Isomeric Smiles
C1C[C@@H](N[C@@H](C1)CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3
Cas Id
Ob Score
64.0796
Mol Logp
4.0431
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
6
Drug Likeness
0.8170
Polar Surface Area
46.1700
Molecular Volume
264.7900
Alogp
3.7660

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Norlobelanine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isolobelanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isolobelanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isolobelanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isolobelanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isolobelanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Norlobelanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Norlobelanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Norlobelanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
norlobelanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chinese Lobelia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,2-(2,6-Piperidinediyl)bis(1-phenylethanone)
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2-(2,6-Piperidinediyl)bis(1-phenylethanone)
Role
alias
Source
itcmdb_public
Preferred
No
Name
6035-31-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
6035-31-0
Role
alias
Source
HERB_v2
Preferred
No
Name
8,10-Diphenylnorlobelidione
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,10-Diphenylnorlobelidione
Role
alias
Source
HERB_v2
Preferred
No
Name
93749AEP09
Role
alias
Source
HERB_v2
Preferred
No
Name
93749AEP09
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isolobelanine
Role
alias
Source
HERB_v2
Preferred
No
Name
Isolobelanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norlobelanine
Role
alias
Source
HERB_v2
Preferred
No
Name
Norlobelanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norlobelanine [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norlobelanine [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Norlobelanine, cis-
Role
alias
Source
HERB_v2
Preferred
No
Name
Norlobelanine, cis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-93749AEP09
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-93749AEP09
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-2,2''-(2,6-Piperidinediyl)bis(acetophenone)
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-2,2''-(2,6-Piperidinediyl)bis(acetophenone)
Role
alias
Source
itcmdb_public
Preferred
No
Name
isolobelanine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

IsolobelanineChinese Lobelia2,2-(2,6-Piperidinediyl)bis(1-phenylethanone)6035-31-08,10-Diphenylnorlobelidione93749AEP09Norlobelanine [MI]Norlobelanine, cis-UNII-93749AEP09cis-2,2''-(2,6-Piperidinediyl)bis(acetophenone)

Cross References

Trusted external identifiers retained for this final record.

Cas
6035-31-0
Herb
HBIN030899HBIN037360
Npass
NPC232132
Tcmid
11503
Tcmsp
MOL012216
Sym Map
SMIT01463SMIT13005
Tcm Id
3398
Pub Chem
12311086417889
Tcmbank
TCMBANKIN053413TCMBANKIN058585
Etcm Ingredient
Isolobelanine
Itcmdb Generated
ITX-INGREDIENT-1B70182C6646ITX-INGREDIENT-20317CE78B6BITX-INGREDIENT-E1431BFFDA54

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.10538
Jx
1.52046
Jy
1.55345
Bic
0.6104
Cic
1.47957
Phi
5.54617
Sic
0.67729
Log D
2.578
Sc 0
24
Sc 1
26
Sc 2
34
Type
Other ingredients
Alog P
3.766
Chi 0
16.7778
Chi 1
11.7203
Chi 2
10.1208
In Ch I
InChI=1S/C21H23NO2/c23-20(16-8-3-1-4-9-16)14-18-12-7-13-19(22-18)15-21(24)17-10-5-2-6-11-17/h1-6,8-11,18-19,22H,7,12-15H2/t18-,19+
Mol Wt
321.42
Pmi X
142.646
Energy
26.94
Sc 3 C
6
Sc 3 P
42
Smiles
C1CC(NC(C1)CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3c1([H])c([H])c(C(C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C(c3c([H])c([H])c([H])c([H])c3[H])=O)N2[H])=O)c([H])c([H])c1[H]
Zagreb
120
Chi 3 C
1.21298
Chi 3 P
8.21078
Chi V 0
13.7802
Chi V 1
8.64706
Chi V 2
6.47806
Kappa 1
18.7811
Kappa 2
9.62975
Kappa 3
5.7619
Mol Log P
4.043100000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
95.377
Chi 3 Ch
0
Dipole X
-0.71487
Dipole Y
0.40401
Dipole Z
-0.20842
Iac Mean
1.33585
In Ch Ikey
OMAMGHBETNHQJC-KDURUIRLSA-N
Is Chiral
0
Ob Score
64.0796306764.07963164.08
Suppress
0
Tcm Name
半边莲
Admet Bbb
0.26
Chi V 3 C
0.59967
Chi V 3 P
4.63169
Es Sum D O
24.712
Es Sum T N
0
E Adj Equ
318.307
E Adj Mag
413.947
Hba Count
2
Hbd Count
1
Iac Total
62.7851
Jurs Rasa
0.87653
Jurs Rncg
0.19399
Jurs Rncs
1.56995
Jurs Rpcg
0.36926
Jurs Rpcs
2.85397
Jurs Rpsa
0.12346
Jurs Sasa
548.061
Jurs Tasa
480.396
Jurs Tpsa
67.6658
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
94.0561
Shadow Xz
60.6616
Shadow Yz
32.5844
Shadow Nu
4.02851
Tcm Name2
BAN BIAN LIAN
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/4448.mol2
Reference
2, 1521
Chi V 3 Ch
0
Dipole Mag
0.84717
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
16.5926
Kappa 2 Am
8.02212
Kappa 3 Am
4.62389
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
18.852
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.531
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.339
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.513
Es Sum Sss N
0
Jurs Dpsa 1
-386.722
Jurs Dpsa 3
45.877
Jurs Fnsa 1
0.8528
Jurs Fnsa 2
-1.36413
Jurs Fnsa 3
-0.0767
Jurs Fpsa 1
0.14719
Jurs Fpsa 2
0.06534
Jurs Fpsa 3
0.00701
Jurs Pnsa 1
467.392
Jurs Pnsa 2
-747.624
Jurs Pnsa 3
-42.031
Jurs Ppsa 1
80.6697
Jurs Ppsa 3
3.84602
Jurs Wnsa 1
256.159
Jurs Wnsa 2
-409.744
Jurs Wnsa 3
-23.0356
Jurs Wpsa 1
44.212
Jurs Wpsa 3
2.10785
Num Pi Bonds
0
Tcm Name En
Chinese Lobelia
Admet Psa 2 D
47.411
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
4.051
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.333
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
3.767
Admet Ext Ppb
1.98874
Drug Likeness
0.817
Es Count Aa Ch
10
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
2
Es Count S Ch3
0
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
3
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
18
Organic Count
24
Rad Of Gyration
4.59004
Shadow Xyfrac
0.55102
Shadow Xzfrac
0.78447
Shadow Yzfrac
0.76901
Strain Energy
29.93
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
321.173
Molecular Sasa
559.17
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.6498
Shadow Ylength
9.67117
Shadow Zlength
4.38122
Admet Bbb Level
1
Isomeric Smiles
C1C[C@@H](N[C@@H](C1)CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3
Molecular Savol
489.411
Molecule Weight
321.45
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
5.60328
Admet Solubility
-4.606
Canonical Smiles
C1CC(NC(C1)CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3
Herb Alias Names
NorlobelanineNorlobelanine [MI]Norlobelanine, cis-6035-31-08,10-DiphenylnorlobelidioneUNII-93749AEP092,2-(2,6-Piperidinediyl)bis(1-phenylethanone)93749AEP09cis-2,2''-(2,6-Piperidinediyl)bis(acetophenone)
Minimized Energy
-2.99
Molecular Weight
321.170
Molecular Volume
264.79
Molecular Weight
321.4 g/mol321.413
Molecule Formula
C21H23NO2
Num Macro Chains
0
Molecular Formula
C21H23NO2
Molecular Formula
C21H23NO2
Molecular Formula
C21H23NO2
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
85.4171
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-5.475
Admet Ext Hepatotoxic
-2.5894
Admet Unknown Alog P98
0
Molecular Surface Area
329.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.17
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.152
Admet Ext Ppb Applicability#Md
10.0921
Fda Maximum Daily Dose (Fdamdd)
0.848
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4803
Admet Ext Ppb Applicability#Mdpvalue
0.881412
Molecular Fractional Polar Surface Area
0.14
Admet Ext Hepatotoxic Applicability#Md
9.16502
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008726
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.375713
Quantitative Estimate Of Drug Likeness（Qed）
0.817