ITCMDBv1
IngredientID 24788

Lobeline

C22H27NO2

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Herb: 8Ingredient: 1Target: 14Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24788
Core Entity Id
30746
Source Entity Count
1
Preferred Name
Lobeline
Name En
Pubchem Id
101616
Smiles Canonical
CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O
Molecular Formula
C22H27NO2
Molecular Weight
337.4630
Inchikey
MXYUKLILVYORSK-HBMCJLEFSA-N
Inchi
InChI=1S/C22H27NO2/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/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21+/m0/s1
Isomeric Smiles
CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O
Cas Id
90-69-7
Ob Score
45.5320
Mol Logp
4.2360
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
6
Drug Likeness
0.8020
Polar Surface Area
40.5400
Molecular Volume
285.0300
Alogp
3.9330

Names

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

Name
2-[(2R,6S)-6-[(2R)-2-Hydroxy-2-Phenylethyl]-1-Methylpiperidin-2-Yl]-1-Phenylethanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lobeline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-[(2R,6S)-6-[(2R)-2-Hydroxy-2-Phenylethyl]-1-Methylpiperidin-2-Yl]-1-Phenylethanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-[(2R,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-[(2R,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(2r,6s)-6-[(2r)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-[(2r,6s)-6-[(2r)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lobeline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lobeline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lobeline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lobeline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
lobeline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Lobeline
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Lobeline
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(2R,6S)-6-[(2R)-2-hydroxy-2-phenyl-ethyl]-1-methyl-2-piperidyl]-1-phenyl-ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2R,6S)-6-[(2R)-2-hydroxy-2-phenyl-ethyl]-1-methyl-piperidin-2-yl]-1-phenyl-ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(2R,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methyl-2-piperidinyl]-1-phenylethanone
Role
alias
Source
TCMBank
Preferred
No
Name
8,10-Diphenyllobelionol
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,10-Diphenyllobelionol
Role
alias
Source
HERB_v2
Preferred
No
Name
90-69-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
90-69-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Inflatine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Inflatine
Role
alias
Source
HERB_v2
Preferred
No
Name
Lobelin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lobelin
Role
alias
Source
HERB_v2
Preferred
No
Name
Lobeline [INN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lobeline [INN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Lobelinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lobelinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Lobnico
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lobnico
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL856941
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL856941
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Lobeline
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Lobeline
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-[(2R,6S)-6-[(2R)-2-Hydroxy-2-Phenylethyl]-1-Methylpiperidin-2-Yl]-1-Phenylethanone(-)-Lobeline2-[(2R,6S)-6-[(2R)-2-hydroxy-2-phenyl-ethyl]-1-methyl-2-piperidyl]-1-phenyl-ethanone2-[(2R,6S)-6-[(2R)-2-hydroxy-2-phenyl-ethyl]-1-methyl-piperidin-2-yl]-1-phenyl-ethanone2-[(2R,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methyl-2-piperidinyl]-1-phenylethanone8,10-Diphenyllobelionol90-69-7InflatineLobelinLobeline [INN]LobelinumLobnicoSCHEMBL856941alpha-Lobeline

Cross References

Trusted external identifiers retained for this final record.

Cas
90-69-7
Herb
HBIN003764HBIN033451
Npass
NPC254822
Tcmid
12933
Tcmsp
MOL012209
Sym Map
SMIT01490SMIT12999
Tcm Id
1458314584145872912
Pub Chem
10161639455288703688025736282
Tcmbank
TCMBANKIN013035TCMBANKIN042680
Etcm Ingredient
2-[(2R,6S)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanoneLobeline
Itcmdb Generated
ITX-INGREDIENT-1976E0451168ITX-INGREDIENT-A1EDD7F2440E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.46346
Jx
1.57709
Jy
1.61561
Bic
0.68078
Cic
1.18039
Phi
6.00385
Sic
0.74581
Log D
2.671
Sc 0
25
Sc 1
27
Sc 2
36
Type
Other ingredients
Alog P
3.933
Chi 0
17.6481
Chi 1
12.1479
Chi 2
10.5323
In Ch I
InChI=1S/C22H27NO2/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/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21+/m0/s1InChI=1S/C22H27NO2/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/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1
Mol Wt
337.463
Pmi X
153.704
Cas Id
90-69-7
Energy
35.43
Sc 3 C
7
Sc 3 P
46
Smiles
CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O
Zagreb
126
37 Flag
37
Chi 3 C
1.33052
Chi 3 P
8.89517
Chi V 0
14.8438
Chi V 1
9.18077
Chi V 2
7.05952
C Count
22
Kappa 1
19.7531
Kappa 2
9.79629
Kappa 3
5.4896
Mol Log P
4.236000000000004
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
101.511
Chi 3 Ch
0
Dipole X
-2.21475
Dipole Y
-3.87123
Dipole Z
-0.37798
Iac Mean
1.30641
In Ch Ikey
MXYUKLILVYORSK-HBMCJLEFSA-NMXYUKLILVYORSK-PWRODBHTSA-N
Is Chiral
0
Ob Score
45.53245.53234345.53234313
Suppress
0
Admet Bbb
0.406
Chi V 3 C
0.75028
Chi V 3 P
5.42309
Es Sum D O
12.532
Es Sum T N
0
E Adj Equ
339.036
E Adj Mag
444.235
Hba Count
1
Hbd Count
1
Iac Total
67.9334
Jurs Rasa
0.88906
Jurs Rncg
0.22403
Jurs Rncs
5.71294
Jurs Rpcg
0.5163
Jurs Rpcs
2.9928
Jurs Rpsa
0.11093
Jurs Sasa
551.478
Jurs Tasa
490.298
Jurs Tpsa
61.1795
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
99.3421
Shadow Xz
60.7267
Shadow Yz
30.8584
Shadow Nu
3.94038
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/lobeline.mol2
Chi V 3 Ch
0
Dipole Mag
4.47597
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
10.543
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.8403
Kappa 2 Am
8.41335
Kappa 3 Am
4.5591
Num Hdonors
1
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
1
Es Count T N
0
Es Sum Aa Ch
19.387
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.764
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.209
Es Sum S Ch3
2.101
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.315
Jurs Dpsa 1
-458.732
Jurs Dpsa 3
45.2535
Jurs Fnsa 1
0.91591
Jurs Fnsa 2
-1.58767
Jurs Fnsa 3
-0.07773
Jurs Fpsa 1
0.08408
Jurs Fpsa 2
0.0267
Jurs Fpsa 3
0.00433
Jurs Pnsa 1
505.105
Jurs Pnsa 2
-875.561
Jurs Pnsa 3
-42.8631
Jurs Ppsa 1
46.373
Jurs Ppsa 3
2.39043
Jurs Wnsa 1
278.554
Jurs Wnsa 2
-482.852
Jurs Wnsa 3
-23.6381
Jurs Wpsa 1
25.5737
Jurs Wpsa 3
1.31826
Num Pi Bonds
0
Admet Psa 2 D
41.468
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.515
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.128
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
3.934
Admet Ext Ppb
1.39334
Drug Likeness
0.802
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
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
1
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
27
Num Ring Bonds
18
Organic Count
25
Rad Of Gyration
3.48413
Shadow Xyfrac
0.5824
Shadow Xzfrac
0.73913
Shadow Yzfrac
0.71286
Strain Energy
29.71
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
337.204
Molecular Sasa
578.208
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.9928
Shadow Ylength
9.47999
Shadow Zlength
4.56625
Admet Bbb Level
1
Isomeric Smiles
CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)OCN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@H](C3=CC=CC=C3)O
Molecular Savol
502.611
Molecule Weight
337.47337.5
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
17.9374
Admet Solubility
-4.253
Canonical Smiles
CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O
Minimized Energy
5.72
Molecular Weight
337.200
Molecular Volume
285.03
Molecular Weight
337.46337.5 g/mol
Molecule Formula
C22H27NO2
Num Macro Chains
0
Molecular Formula
C22H27NO2
Molecular Formula
C22H27NO2
Molecular Formula
C22H27NO2
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
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
74.1172
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.021
Admet Ext Hepatotoxic
-10.0768
Admet Unknown Alog P98
0
Molecular Surface Area
359.71
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
40.54
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.128
Admet Ext Ppb Applicability#Md
9.35449
Fda Maximum Daily Dose (Fdamdd)
0.9060.979
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
7.71027
Admet Ext Ppb Applicability#Mdpvalue
0.986492
Molecular Fractional Polar Surface Area
0.112
Admet Ext Hepatotoxic Applicability#Md
9.89797
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.856746
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.111564
Quantitative Estimate Of Drug Likeness（Qed）
0.802