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Herb: 10Ingredient: 1Target: 9Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25030
- Core Entity Id
- 31016
- Source Entity Count
- 1
- Preferred Name
- Lupanine
- Name En
- Pubchem Id
- 6987464
- Smiles Canonical
- O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3
- Molecular Formula
- C15H24N2O
- Molecular Weight
- 248.3700
- Inchikey
- JYIJIIVLEOETIQ-XDQVBPFNSA-N
- Inchi
- InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1
- Isomeric Smiles
- C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O
- Cas Id
- Ob Score
- 52.7070
- Mol Logp
- 1.8717
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6530
- Polar Surface Area
- 23.5500
- Molecular Volume
- 216.4300
- Alogp
- 1.4170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Lupanine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-lupanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-lupanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lupanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lupanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lupanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
金雀花;苦参;红毛七;白羽扇豆;牧马豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN QUE ER;KU SHEN;HONG MAO QI;BAI YU SHAN DOU;MU MA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Scotch Broom ;Lightyellow Sophora ;Robust Leontice;White Lupin;Lanceleaf Thermopsis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-2-Oxosparteine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Lupanine
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Lupanine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Oxosparteine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-oxospartein-16-ium
Role
alias
Source
TCMBank
Preferred
No
Name
550-90-3
Role
alias
Source
HERB_v2
Preferred
No
Name
550-90-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
550-90-3
Role
alias
Source
TCMBank
Preferred
No
Name
C10772
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:64261
Role
alias
Source
TCMBank
Preferred
No
Name
Lupanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lupanin
Role
alias
Source
HERB_v2
Preferred
No
Name
Lupanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lupanine d-form
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lupanine d-form
Role
alias
Source
HERB_v2
Preferred
No
Name
Spartein-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spartein-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Lupanine
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Lupanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
lupanine(1+)
Role
alias
Source
TCMBank
Preferred
No
Name
lupaninium
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Lupanine金雀花;苦参;红毛七;白羽扇豆;牧马豆JIN QUE ER;KU SHEN;HONG MAO QI;BAI YU SHAN DOU;MU MA DOUScotch Broom ;Lightyellow Sophora ;Robust Leontice;White Lupin;Lanceleaf Thermopsis(+)-2-Oxosparteine2-Oxosparteine2-oxospartein-16-ium550-90-3C10772CHEBI:64261LupaninLupanine d-formSpartein-2-oned-Lupaninelupanine(1+)lupaninium
Cross References
Trusted external identifiers retained for this final record.
Cas
550-90-3
Herb
HBIN033744HBIN033745
Npass
NPC271802NPC290231
Tcmid
13082
Tcmsp
MOL006628
Sym Map
SMIT08214SMIT16365
Tcm Id
149632031320314232212869
Pub Chem
69874649147192143189
Tcmbank
TCMBANKIN056395TCMBANKIN058626
Etcm Ingredient
(+)-LupanineLupanine
Itcmdb Generated
ITX-INGREDIENT-50D0DD45D5E5ITX-INGREDIENT-ABD3ADF06DD6ITX-INGREDIENT-B0E10DE70016ITX-INGREDIENT-F0590B3CC28A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.00217
Jx
1.55266
Jy
1.60554
Bic
0.67321
Cic
1.16775
Phi
2.64562
Sic
0.71995
Log D
-0.143
Sc 0
18
Sc 1
21
Sc 2
31
Type
Other ingredients
Alog P
1.417
Chi 0
12.1125
Chi 1
8.8265
Chi 2
8.17155
In Ch I
InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1
Mol Wt
248.3699999999999
Pmi X
61.288
Energy
37.2
Sc 3 C
7
Sc 3 P
45
Smiles
C1([H])([H])[C@@]([H])([C@@]([H])(C([H])([H])[C@@]([H])(C2([H])[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C3([H])[H])N34)C4([H])[H])N2C(=O)C([H])([H])C1([H])[H]C1CCN2CC3CC(C2C1)CN4C3CCCC4=O
Zagreb
104
Chi 3 C
1.14395
Chi 3 P
7.44254
Chi V 0
11.1831
Chi V 1
7.86252
Chi V 2
6.8196
Kappa 1
11.7959
Kappa 2
4.52861
Kappa 3
1.89629
Mol Log P
1.8717
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
71.447
Chi 3 Ch
0
Dipole X
1.63795
Dipole Y
-4.75441
Dipole Z
-0.42941
Iac Mean
1.3294
In Ch Ikey
JYIJIIVLEOETIQ-XDQVBPFNSA-N
Is Chiral
0
Ob Score
52.70752.7072066152.707207
Suppress
0
Tcm Name
金雀花;苦参;红毛七;白羽扇豆;牧马豆
Admet Bbb
-0.096
Chi V 3 C
0.82908
Chi V 3 P
5.86946
Es Sum D O
12.132
Es Sum T N
0
E Adj Equ
258.329
E Adj Mag
369.16
Hba Count
1
Hbd Count
0
Iac Total
55.8349
Jurs Rasa
0.865
Jurs Rncg
0.2624
Jurs Rncs
0.28696
Jurs Rpcg
0.70526
Jurs Rpcs
6.13221
Jurs Rpsa
0.13499
Jurs Sasa
393.421
Jurs Tasa
340.31
Jurs Tpsa
53.111
Num Atoms
18
Num Bonds
21
Num Rings
4
Shadow Xy
59.8162
Shadow Xz
51.271
Shadow Yz
28.5505
Shadow Nu
2.03364
Tcm Name2
JIN QUE ER;KU SHEN;HONG MAO QI;BAI YU SHAN DOU;MU MA DOU
V Adj Equ
180.281
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/5002.mol2
Reference
2,6,658
Chi V 3 Ch
0
Dipole Mag
5.04694
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
11.2729
Kappa 2 Am
4.2244
Kappa 3 Am
1.74038
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
0
Es Sum Dss C
0.449
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
5.034
Jurs Dpsa 1
-181.361
Jurs Dpsa 3
23.9616
Jurs Fnsa 1
0.73049
Jurs Fnsa 2
-0.83429
Jurs Fnsa 3
-0.05188
Jurs Fpsa 1
0.2695
Jurs Fpsa 2
0.08196
Jurs Fpsa 3
0.00902
Jurs Pnsa 1
287.391
Jurs Pnsa 2
-328.224
Jurs Pnsa 3
-20.4093
Jurs Ppsa 1
106.03
Jurs Ppsa 3
3.55229
Jurs Wnsa 1
113.066
Jurs Wnsa 2
-129.13
Jurs Wnsa 3
-8.02947
Jurs Wpsa 1
41.7145
Jurs Wpsa 3
1.39754
Num Pi Bonds
0
Tcm Name En
Scotch Broom ;Lightyellow Sophora ;Robust Leontice;White Lupin;Lanceleaf Thermopsis
Admet Psa 2 D
24.005
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
12.438
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.944
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
1.417
Admet Ext Ppb
-5.1933
Drug Likeness
0.653
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
0
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
2
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
20
Organic Count
18
Rad Of Gyration
2.62675
Shadow Xyfrac
0.71428
Shadow Xzfrac
0.70273
Shadow Yzfrac
0.69333
Strain Energy
8.27
Es Count Ss Ch2
10
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
248.189
Molecular Sasa
439.179
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1809
Shadow Ylength
6.87493
Shadow Zlength
5.98968
Admet Bbb Level
2
Isomeric Smiles
C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O
Molecular Savol
375.037
Molecule Weight
248.41
Num Atom Classes
18
Num Bridge Bonds
10
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.61121
Admet Solubility
-3.219
Canonical Smiles
C1CCN2CC3CC(C2C1)CN4C3CCCC4=O
Herb Alias Names
550-90-3Lupanind-Lupanine2-Oxosparteine(+)-LupanineLupanine d-form(+)-2-OxosparteineSpartein-2-oneLupanine, (+/-)-
Minimized Energy
28.93
Molecular Weight
248.190
Molecular Volume
216.43
Molecular Weight
248.36 g/mol248.364
Num Macro Chains
0
Molecular Formula
C15H24N2O
Molecular Formula
C15H24N2O
Molecular Formula
C15H24N2O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
33.7408
Num Bridge Head Atoms
2
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.206
Admet Ext Hepatotoxic
-7.95321
Admet Unknown Alog P98
0
Molecular Surface Area
246.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
23.55
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.076
Admet Ext Ppb Applicability#Md
12.6202
Fda Maximum Daily Dose (Fdamdd)
0.3020.471
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.6643
Admet Ext Ppb Applicability#Mdpvalue
0.018882
Molecular Fractional Polar Surface Area
0.095
Admet Ext Hepatotoxic Applicability#Md
10.404
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000668
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.034571
Quantitative Estimate Of Drug Likeness（Qed）
0.653