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Herb: 2Ingredient: 1Reference: 6Target: 9Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10202
- Core Entity Id
- 14502
- Source Entity Count
- 1
- Preferred Name
- Aloperine
- Name En
- Pubchem Id
- 139055730
- Smiles Canonical
- C1CCN2CC3CC(C2C1)C=C4C3NCCC4
- Molecular Formula
- C15H24N2
- Molecular Weight
- 232.3710
- Inchikey
- SKOLRLSBMUGVOY-GBJTYRQASA-N
- Inchi
- InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12-,13+,14+,15+/m0/s1
- Isomeric Smiles
- C1CCN2C[C@H]3C[C@@H]([C@H]2C1)C=C4[C@H]3NCCC4
- Cas Id
- Ob Score
- Mol Logp
- 2.1690
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6440
- Polar Surface Area
- 15.2700
- Molecular Volume
- 207.5100
- Alogp
- 1.9980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aloperine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aloperine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aloperine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
aloperine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6R,6aR,13R,13aS)-2,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-1H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R,6aR,13R,13aS)-2,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-1H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6r,6ar,13r,13as)-1,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-2h-6,13-methanodipyrido[1,2-a:3',2'-e]azocine
Role
alias
Source
HERB_v2
Preferred
No
Name
(6r,6ar,13r,13as)-1,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-2h-6,13-methanodipyrido[1,2-a:3',2'-e]azocine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7-alpha,9-alpha)-9-De-2-piperidinyl-16,17-didehydro-ormosanine
Role
alias
Source
HERB_v2
Preferred
No
Name
(7-alpha,9-alpha)-9-De-2-piperidinyl-16,17-didehydro-ormosanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
463944-91-4
Role
alias
Source
HERB_v2
Preferred
No
Name
463944-91-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
56293-29-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
56293-29-9
Role
alias
Source
HERB_v2
Preferred
No
Name
6-epi-aloperine
Role
alias
Source
HERB_v2
Preferred
No
Name
6-epi-aloperine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alop1 compound
Role
alias
Source
HERB_v2
Preferred
No
Name
Alop1 compound
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aloperine (>90%)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aloperine (>90%)
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0914258
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0914258
Role
alias
Source
itcmdb_public
Preferred
No
Name
苦豆子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU DOU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Foxtail-like Sophora; FoxtaiI-Iike Sophora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6R,6aR,13R,13aS)-2,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-1H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine(6r,6ar,13r,13as)-1,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-2h-6,13-methanodipyrido[1,2-a:3',2'-e]azocine(7-alpha,9-alpha)-9-De-2-piperidinyl-16,17-didehydro-ormosanine463944-91-456293-29-96-epi-aloperineAlop1 compoundAloperine (>90%)BRN 0914258苦豆子KU DOU ZIFoxtail-like Sophora; FoxtaiI-Iike Sophora
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015319
Tcmid
983
Tcm Id
174676984
Pub Chem
139055730162147
Tcmbank
TCMBANKIN000018TCMBANKIN054488
Etcm Ingredient
Aloperine
Itcmdb Generated
ITX-INGREDIENT-5E41B4968D4A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.98423
Jx
1.61682
Jy
1.65182
Bic
0.67942
Cic
1.10322
Phi
2.5477
Sic
0.73009
Log D
-0.329
Sc 0
17
Sc 1
20
Sc 2
29
Alog P
1.998
Chi 0
11.2423
Chi 1
8.41581
Chi 2
7.64404
In Ch I
InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12-,13+,14+,15+/m0/s1
Mol Wt
232.371
Pmi X
66.4106
Energy
5.29
Sc 3 C
6
Sc 3 P
42
Smiles
C1CCN2CC3CC(C2C1)C=C4C3NCCC4
Zagreb
98
Chi 3 C
0.93883
Chi 3 P
6.96323
Chi V 0
10.6979
Chi V 1
7.59678
Chi V 2
6.49463
Kappa 1
10.88
Kappa 2
4.28061
Kappa 3
1.77777
Mol Log P
2.169
Sc 3 Ch
0
Alog P Mr
71.799
Chi 3 Ch
0
Dipole X
-0.13162
Dipole Y
0.13811
Dipole Z
0.11339
Iac Mean
1.19554
In Ch Ikey
SKOLRLSBMUGVOY-GBJTYRQASA-N
Is Chiral
0
Tcm Name
苦豆子
Admet Bbb
0.208
Chi V 3 C
0.73844
Chi V 3 P
5.50789
Es Sum D O
0
Es Sum T N
0
E Adj Equ
238.874
E Adj Mag
339.763
Hba Count
0
Hbd Count
1
Iac Total
49.0172
Jurs Rasa
0.94591
Jurs Rncg
0.31011
Jurs Rncs
6.10456
Jurs Rpcg
0.62673
Jurs Rpcs
6.35766
Jurs Rpsa
0.05408
Jurs Sasa
376.109
Jurs Tasa
355.768
Jurs Tpsa
20.3408
Num Atoms
17
Num Bonds
20
Num Rings
4
Shadow Xy
52.5375
Shadow Xz
46.8167
Shadow Yz
32.2495
Shadow Nu
1.76331
Tcm Name2
KU DOU ZI
V Adj Equ
167.636
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/337.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.22193
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
10.5704
Kappa 2 Am
4.09739
Kappa 3 Am
1.68366
Num Hdonors
1
Num Chains
0
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
2.676
Es Sum Dss C
1.766
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.777
Es Sum Sss N
2.811
Jurs Dpsa 1
-283.846
Jurs Dpsa 3
16.259
Jurs Fnsa 1
0.87734
Jurs Fnsa 2
-0.87663
Jurs Fnsa 3
-0.04176
Jurs Fpsa 1
0.12265
Jurs Fpsa 2
0.00628
Jurs Fpsa 3
0.00147
Jurs Pnsa 1
329.977
Jurs Pnsa 2
-329.706
Jurs Pnsa 3
-15.705
Jurs Ppsa 1
46.1315
Jurs Ppsa 3
0.554
Jurs Wnsa 1
124.107
Jurs Wnsa 2
-124.005
Jurs Wnsa 3
-5.9068
Jurs Wpsa 1
17.3505
Jurs Wpsa 3
0.20836
Num Pi Bonds
0
Tcm Name En
Foxtail-like Sophora; FoxtaiI-Iike Sophora
Admet Psa 2 D
16.162
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
12.531
Es Sum Ss Nh2
0
Es Sum Sss Ch
3.437
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
1.998
Admet Ext Ppb
-2.08345
Drug Likeness
0.644
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
1
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
20
Organic Count
17
Rad Of Gyration
2.39712
Shadow Xyfrac
0.67806
Shadow Xzfrac
0.66685
Shadow Yzfrac
0.73392
Strain Energy
1.91
Es Count Ss Ch2
9
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
232.194
Molecular Sasa
434.963
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.1263
Shadow Ylength
6.96385
Shadow Zlength
6.30986
Admet Bbb Level
1
Isomeric Smiles
C1CCN2C[C@H]3C[C@@H]([C@H]2C1)C=C4[C@H]3NCCC4
Molecular Savol
370.879
Num Atom Classes
17
Num Bridge Bonds
10
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
2.01985
Admet Solubility
-3.575
Canonical Smiles
C1CCN2CC3CC(C2C1)C=C4C3NCCC4
Herb Alias Names
56293-29-9Alop1 compoundBRN 0914258463944-91-46-epi-aloperine(6r,6ar,13r,13as)-1,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-2h-6,13-methanodipyrido[1,2-a:3',2'-e]azocine(7-alpha,9-alpha)-9-De-2-piperidinyl-16,17-didehydro-ormosanine(6R,6aR,13R,13aS)-2,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-1H-6,13-methanodipyrido[1,2-a:3',2'-e]azocineAloperine (>90%)
Minimized Energy
3.38
Molecular Weight
232.190
Molecular Volume
207.51
Molecular Weight
232.36 g/mol
Num Macro Chains
0
Molecular Formula
C15H24N2
Molecular Formula
C15H24N2
Molecular Formula
C15H24N2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
26.8638
Num Bridge Head Atoms
2
Num Chain Assemblies
0
Num Meso Stereo Atoms
0
Molecular Solubility
-2.229
Admet Ext Hepatotoxic
-6.28125
Admet Unknown Alog P98
0
Molecular Surface Area
230.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
15.27
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.061
Admet Ext Ppb Applicability#Md
13.4697
Fda Maximum Daily Dose (Fdamdd)
0.717
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.2776
Admet Ext Ppb Applicability#Mdpvalue
0.000992
Molecular Fractional Polar Surface Area
0.066
Admet Ext Hepatotoxic Applicability#Md
9.96548
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000013
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.096927
Quantitative Estimate Of Drug Likeness（Qed）
0.644