ITCMDBv1
IngredientID 24787

Lobelanine

C22H25NO2

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

Scalar fields from the final ingredient record.

Ingredient Id
24787
Core Entity Id
30745
Source Entity Count
1
Preferred Name
Lobelanine
Name En
Pubchem Id
442647
Smiles Canonical
CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1
Molecular Formula
C22H25NO2
Molecular Weight
335.4470
Inchikey
IDEMKXUAULKYJV-BGYRXZFFSA-N
Inchi
InChI=1S/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/t19-,20+
Isomeric Smiles
CN1[C@H](CCC[C@H]1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3
Cas Id
Ob Score
54.1265
Mol Logp
4.3853
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
6
Drug Likeness
0.7350
Polar Surface Area
37.3800
Molecular Volume
282.6300
Alogp
4.3020

Names

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

Name
Lobelanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lobelanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lobelanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lobelanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lobelanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
半边莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lobelia chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,2'-(1-Methyl-2,6-piperidinediyl)diacetophenon
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2'-(1-Methyl-2,6-piperidinediyl)diacetophenon
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(1-methyl-6-phenacylpiperidin-3-yl)-1-phenylethanone
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2R,6S)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(2R,6S)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(2S,6R)-1-methyl-6-(2-oxo-2-phenyl-ethyl)-2-piperidyl]-1-phenyl-ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2S,6R)-1-methyl-6-(2-oxo-2-phenylethyl)-2-piperidinyl]-1-phenylethanone
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2S,6R)-1-methyl-6-(2-oxo-2-phenylethyl)piperidin-2-yl]-1-phenylethanone
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2S,6R)-6-(2-keto-2-phenyl-ethyl)-1-methyl-2-piperidyl]-1-phenyl-ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
4XWB84090T
Role
alias
Source
itcmdb_public
Preferred
No
Name
4XWB84090T
Role
alias
Source
HERB_v2
Preferred
No
Name
579-21-5
Role
alias
Source
TCMBank
Preferred
No
Name
579-21-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
579-21-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9D5E
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9D5E
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSXM2
Role
alias
Source
TCMBank
Preferred
No
Name
C10157
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6508
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6508
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL331161
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL331161
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 2,2'-(1-methyl-2,6-piperidinediyl)bis(1-phenyl-, cis-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 2,2'-(1-methyl-2,6-piperidinediyl)bis(1-phenyl-, cis-
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanone, 2,2'-(1-methyl-2,6-piperidinediyl)bis(1-phenyl-, cis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lobelanine
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-4XWB84090T
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4XWB84090T
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

半边莲Lobelia chinensis2,2'-(1-Methyl-2,6-piperidinediyl)diacetophenon2-(1-methyl-6-phenacylpiperidin-3-yl)-1-phenylethanone2-[(2R,6S)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethanone2-[(2S,6R)-1-methyl-6-(2-oxo-2-phenyl-ethyl)-2-piperidyl]-1-phenyl-ethanone2-[(2S,6R)-1-methyl-6-(2-oxo-2-phenylethyl)-2-piperidinyl]-1-phenylethanone2-[(2S,6R)-1-methyl-6-(2-oxo-2-phenylethyl)piperidin-2-yl]-1-phenylethanone2-[(2S,6R)-6-(2-keto-2-phenyl-ethyl)-1-methyl-2-piperidyl]-1-phenyl-ethanone4XWB84090T579-21-5AC1L9D5EAC1NSXM2C10157CHEBI:6508CHEMBL331161Ethanone, 2,2'-(1-methyl-2,6-piperidinediyl)bis(1-phenyl-, cis-UNII-4XWB84090T2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
579-21-5
Herb
HBIN033450
Npass
NPC167336
Tcmid
12932
Tcmsp
MOL012208
Sym Map
SMIT01489SMIT12998
Tcm Id
2913
Pub Chem
442647
Tcmbank
TCMBANKIN047161
Etcm Ingredient
Lobelanine
Itcmdb Generated
ITX-INGREDIENT-429AFEC8A7F6

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.22346
Jx
1.58678
Jy
1.62595
Bic
0.62844
Cic
1.42039
Phi
5.76975
Sic
0.69413
Log D
3.04
Sc 0
25
Sc 1
27
Sc 2
36
Alog P
4.302
Chi 0
17.6481
Chi 1
12.1479
Chi 2
10.5323
In Ch I
InChI=1S/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/t19-,20+
Mol Wt
335.4470000000001
Pmi X
154.435
Energy
34.19
Sc 3 C
7
Sc 3 P
46
Smiles
C([H])([H])([H])N1[C@@]([H])(C([H])([H])C(c2c([H])c([H])c([H])c([H])c2[H])=O)C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])C(c3c([H])c([H])c([H])c([H])c3[H])=O
Zagreb
126
37 Flag
37
Chi 3 C
1.33052
Chi 3 P
8.89517
Chi V 0
14.7274
Chi V 1
9.03332
Chi V 2
6.89067
C Count
22
Kappa 1
19.7531
Kappa 2
9.79629
Kappa 3
5.4896
Mol Log P
4.385300000000004
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
100.671
Chi 3 Ch
0
Dipole X
-0.78308
Dipole Y
0.2959
Dipole Z
0.25317
Iac Mean
1.31977
In Ch Ikey
IDEMKXUAULKYJV-BGYRXZFFSA-N
Is Chiral
0
Ob Score
54.12650685
Suppress
1
Tcm Name
半边莲
Admet Bbb
0.575
Chi V 3 C
0.71827
Chi V 3 P
5.26019
Es Sum D O
25.03
Es Sum T N
0
E Adj Equ
339.036
E Adj Mag
444.235
Hba Count
2
Hbd Count
0
Iac Total
65.9889
Jurs Rasa
0.89331
Jurs Rncg
0.18708
Jurs Rncs
1.02298
Jurs Rpcg
0.36473
Jurs Rpcs
2.37849
Jurs Rpsa
0.10668
Jurs Sasa
549.394
Jurs Tasa
490.781
Jurs Tpsa
58.6124
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
97.9425
Shadow Xz
63.2509
Shadow Yz
32.4331
Shadow Nu
3.89474
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/半边莲/Structure/lobelanine.mol2
Chi V 3 Ch
0
Dipole Mag
0.87456
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
17.5594
Kappa 2 Am
8.21461
Kappa 3 Am
4.42788
Num Hdonors
0
Num Chains
5
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
18.964
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.552
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.375
Es Sum S Ch3
2.06
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.255
Jurs Dpsa 1
-418.97
Jurs Dpsa 3
42.4087
Jurs Fnsa 1
0.8813
Jurs Fnsa 2
-1.41107
Jurs Fnsa 3
-0.07146
Jurs Fpsa 1
0.11869
Jurs Fpsa 2
0.05335
Jurs Fpsa 3
0.00573
Jurs Pnsa 1
484.182
Jurs Pnsa 2
-775.232
Jurs Pnsa 3
-39.2581
Jurs Ppsa 1
65.2121
Jurs Ppsa 3
3.15061
Jurs Wnsa 1
266.006
Jurs Wnsa 2
-425.908
Jurs Wnsa 3
-21.5681
Jurs Wpsa 1
35.8271
Jurs Wpsa 3
1.73092
Num Pi Bonds
0
Tcm Name En
Lobelia chinensis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
37.954
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
4.159
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.435
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
4.302
Admet Ext Ppb
2.91366
Drug Likeness
0.735
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
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
18
Organic Count
25
Rad Of Gyration
3.54874
Shadow Xyfrac
0.57546
Shadow Xzfrac
0.76296
Shadow Yzfrac
0.74218
Strain Energy
31.94
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
335.189
Molecular Sasa
573.575
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.9689
Shadow Ylength
9.4718
Shadow Zlength
4.61362
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
1
Isomeric Smiles
CN1[C@H](CCC[C@H]1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3
Molecular Savol
500.829
Molecule Weight
335.48
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
7.61925
Admet Solubility
-5.12
Canonical Smiles
CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(=O)C3=CC=CC=C3
Herb Alias Names
579-21-5UNII-4XWB84090T2,2'-(1-Methyl-2,6-piperidinediyl)diacetophenon4XWB84090TCHEBI:6508CHEMBL3311612-[(2R,6S)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethanoneEthanone, 2,2'-(1-methyl-2,6-piperidinediyl)bis(1-phenyl-, cis-AC1L9D5E
Minimized Energy
2.25
Molecular Weight
335.190
Molecular Volume
282.63
Molecular Weight
335.439
Molecule Formula
C22H25NO2
Num Macro Chains
0
Molecular Formula
C22H25NO2
Molecular Formula
C22H25NO2
Molecular Formula
C22H25NO2
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1489.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
65.4549
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.136
Admet Ext Hepatotoxic
-4.69592
Admet Unknown Alog P98
0
Molecular Surface Area
356.07
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
3
Molecular Polar Surface Area
37.38
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.114
Admet Ext Ppb Applicability#Md
9.15182
Fda Maximum Daily Dose (Fdamdd)
0.825
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.3842
Admet Ext Ppb Applicability#Mdpvalue
0.993813
Molecular Fractional Polar Surface Area
0.104
Admet Ext Hepatotoxic Applicability#Md
9.33531
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.064751
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.298092
Quantitative Estimate Of Drug Likeness（Qed）
0.735