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Herb: 8Ingredient: 1Target: 10Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24786
- Core Entity Id
- 30744
- Source Entity Count
- 1
- Preferred Name
- Lobelanidine
- Name En
- Pubchem Id
- 442646
- Smiles Canonical
- CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
- Molecular Formula
- C22H29NO2
- Molecular Weight
- 339.4790
- Inchikey
- OWGJQNXIWMMDTH-COPRSSIGSA-N
- Inchi
- InChI=1S/C22H29NO2/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/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20+,21-,22+
- Isomeric Smiles
- CN1[C@H](CCC[C@H]1C[C@@H](C2=CC=CC=C2)O)C[C@H](C3=CC=CC=C3)O
- Cas Id
- 552-72-7
- Ob Score
- 60.5299
- Mol Logp
- 4.0867
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.8330
- Polar Surface Area
- 43.7000
- Molecular Volume
- 294.9700
- Alogp
- 3.5650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lobelanidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lobelanidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lobelanidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lobelanidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
lobelanidine
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
(1R)-2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-2-[(2R,6R)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol
Role
alias
Source
TCMBank
Preferred
No
Name
552-72-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
552-72-7
Role
alias
Source
HERB_v2
Preferred
No
Name
8,10-Diphenyllobelidiol
Role
alias
Source
HERB_v2
Preferred
No
Name
8,10-Diphenyllobelidiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,10-Diphenylobelidiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,10-Diphenylobelidiol
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1O7GDN
Role
alias
Source
TCMBank
Preferred
No
Name
C10156
Role
alias
Source
HERB_v2
Preferred
No
Name
C10156
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAS-6112-86-3
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6507
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6507
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL122676
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL122676
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1473116
Role
alias
Source
TCMBank
Preferred
No
Name
J3ZM7K5LNB
Role
alias
Source
itcmdb_public
Preferred
No
Name
J3ZM7K5LNB
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00016670-01
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-J3ZM7K5LNB
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-J3ZM7K5LNB
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC13704163
Role
alias
Source
TCMBank
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 chinensis(1R)-2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol(1S)-2-[(2R,6R)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol552-72-78,10-Diphenyllobelidiol8,10-DiphenylobelidiolAC1O7GDNC10156CAS-6112-86-3CHEBI:6507CHEMBL122676CHEMBL1473116J3ZM7K5LNBNCGC00016670-01UNII-J3ZM7K5LNBZINC137041632.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
552-72-7
Herb
HBIN033449
Npass
NPC65855
Tcmid
12931
Tcmsp
MOL012207
Sym Map
SMIT00319
Tcm Id
2914
Pub Chem
44264696946
Tcmbank
TCMBANKIN048127
Etcm Ingredient
Lobelanidine
Itcmdb Generated
ITX-INGREDIENT-7D0CC0B9F6C7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.11326
Jx
1.56751
Jy
1.60538
Bic
0.61717
Cic
1.53058
Phi
6.24343
Sic
0.6704
Log D
2.302
Sc 0
25
Sc 1
27
Sc 2
36
Type
Other ingredients
Alog P
3.565
Chi 0
17.6481
Chi 1
12.1479
Chi 2
10.5323
In Ch I
InChI=1S/C22H29NO2/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/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20+,21-,22+
Mol Wt
339.479
Pmi X
155.294
Cas Id
552-72-7
Energy
37.15
Sc 3 C
7
Sc 3 P
46
Smiles
C([H])([H])([H])N1[C@@]([H])(C([H])([H])[C@@]([H])(O[H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@]([H])(O[H])c3c([H])c([H])c([H])c([H])c3[H]
Zagreb
126
37 Flag
37
Chi 3 C
1.33052
Chi 3 P
8.89517
Chi V 0
14.9601
Chi V 1
9.32821
Chi V 2
7.22838
C Count
22
Kappa 1
19.7531
Kappa 2
9.79629
Kappa 3
5.4896
Mol Log P
4.086700000000004
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
102.35
Chi 3 Ch
0
Dipole X
-0.85666
Dipole Y
0.13331
Dipole Z
-0.10596
Iac Mean
1.29212
In Ch Ikey
OWGJQNXIWMMDTH-COPRSSIGSA-N
Is Chiral
0
Ob Score
60.52990660.5299060760.53
Suppress
0
Tcm Name
半边莲
Admet Bbb
0.236
Chi V 3 C
0.78229
Chi V 3 P
5.58599
Es Sum D O
0
Es Sum T N
0
E Adj Equ
339.036
E Adj Mag
444.235
Hba Count
0
Hbd Count
2
Iac Total
69.775
Jurs Rasa
0.87686
Jurs Rncg
0.20815
Jurs Rncs
5.35276
Jurs Rpcg
0.43352
Jurs Rpcs
4.60715
Jurs Rpsa
0.12313
Jurs Sasa
563.007
Jurs Tasa
493.68
Jurs Tpsa
69.3271
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
98.0677
Shadow Xz
64.2125
Shadow Yz
33.1783
Shadow Nu
3.28226
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/lobelanidine.mol2
Chi V 3 Ch
0
Dipole Mag
0.87341
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
21.121
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.1213
Kappa 2 Am
8.61338
Kappa 3 Am
4.69182
Num Hdonors
2
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
0
Es Count T N
0
Es Sum Aa Ch
19.81
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.976
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
Es Sum S Ch3
2.142
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.376
Jurs Dpsa 1
-503.108
Jurs Dpsa 3
51.2058
Jurs Fnsa 1
0.9468
Jurs Fnsa 2
-1.7662
Jurs Fnsa 3
-0.08811
Jurs Fpsa 1
0.05319
Jurs Fpsa 2
0.00987
Jurs Fpsa 3
0.00284
Jurs Pnsa 1
533.057
Jurs Pnsa 2
-994.379
Jurs Pnsa 3
-49.6014
Jurs Ppsa 1
29.9492
Jurs Ppsa 3
1.60439
Jurs Wnsa 1
300.115
Jurs Wnsa 2
-559.842
Jurs Wnsa 3
-27.9259
Jurs Wpsa 1
16.8616
Jurs Wpsa 3
0.90328
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
44.983
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.871
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.133
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
3.565
Admet Ext Ppb
-3.51661
Drug Likeness
0.833
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
0
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
29
Num Ring Bonds
18
Organic Count
25
Rad Of Gyration
3.41732
Shadow Xyfrac
0.57824
Shadow Xzfrac
0.65158
Shadow Yzfrac
0.64211
Strain Energy
29.86
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
339.22
Molecular Sasa
582.841
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.985
Shadow Ylength
9.42988
Shadow Zlength
5.47944
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]1C[C@@H](C2=CC=CC=C2)O)C[C@H](C3=CC=CC=C3)O
Molecular Savol
504.392
Molecule Weight
339.52
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
8.49673
Admet Solubility
-3.385
Canonical Smiles
CN1C(CCCC1CC(C2=CC=CC=C2)O)CC(C3=CC=CC=C3)O
Herb Alias Names
552-72-78,10-DiphenyllobelidiolJ3ZM7K5LNB(1R)-2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanolCHEBI:6507CHEMBL122676C101568,10-DiphenylobelidiolUNII-J3ZM7K5LNB
Minimized Energy
7.29
Molecular Weight
339.220
Molecular Volume
294.97
Molecular Weight
339.471
Molecule Formula
C22H29NO2
Num Macro Chains
0
Molecular Formula
C22H29NO2
Molecular Formula
C22H29NO2
Molecular Formula
C22H29NO2
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
82.7796
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.911
Admet Ext Hepatotoxic
-10.7139
Admet Unknown Alog P98
0
Molecular Surface Area
363.36
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
43.7
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.142
Admet Ext Ppb Applicability#Md
8.26023
Fda Maximum Daily Dose (Fdamdd)
0.926
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.27043
Admet Ext Ppb Applicability#Mdpvalue
0.999933
Molecular Fractional Polar Surface Area
0.12
Admet Ext Hepatotoxic Applicability#Md
7.47734
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.676396
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.973237
Quantitative Estimate Of Drug Likeness（Qed）
0.833