Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45825
- Core Entity Id
- 88836
- Source Entity Count
- 1
- Preferred Name
- 17-oxo-alpha-isosparteine
- Name En
- Pubchem Id
- 198599
- Smiles Canonical
- O=C1[C@H]2C[C@H](CN3CCCC[C@H]23)[C@H]2CCCCN12
- Molecular Formula
- C15H24N2O
- Molecular Weight
- 248.3640
- Inchikey
- YQMWQSMYVPLYDI-XJFOESAGSA-N
- Inchi
- InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12+,13-,14-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.6900
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 23.5500
- Molecular Volume
- 218.8300
- Alogp
- 1.6900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
17-oxo-alpha-isosparteine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
17-oxo-alpha-isosparteine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山豆根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora tonkinensis
Role
TCM_name_en
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.
山豆根Sophora tonkinensis2.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.
Tcmbank
TCMBANKIN019634
Etcm Ingredient
17-oxo-alpha-isosparteine
Itcmdb Generated
ITX-INGREDIENT-600F8B9A427AITX-INGREDIENT-D594EFD17EC0
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.83659
Jx
1.59054
Jy
1.64671
Bic
0.63608
Cic
1.33333
Phi
2.64562
Sic
0.68025
Log D
0.129
Sc 0
18
Sc 1
21
Sc 2
31
Alog P
1.69
Chi 0
12.1125
Chi 1
8.84333
Chi 2
8.07501
Pmi X
66.9141
Energy
32.16
Sc 3 C
7
Sc 3 P
46
Smiles
C1([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(=O)N2[C@]3([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[C@]3([H])C4([H])[H])N4C([H])([H])C1([H])[H]
Zagreb
104
37 Flag
37
Chi 3 C
1.07011
Chi 3 P
7.52927
Chi V 0
11.1831
Chi V 1
7.88939
Chi V 2
6.7551
C Count
15
Kappa 1
11.7959
Kappa 2
4.52861
Kappa 3
1.81474
N Count
2
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
71.494
Chi 3 Ch
0
Dipole X
0.11837
Dipole Y
-1.91103
Dipole Z
-0.47888
Iac Mean
1.3294
Is Chiral
0
Tcm Name
山豆根
Admet Bbb
-0.012
Chi V 3 C
0.76842
Chi V 3 P
5.84806
Es Sum D O
12.724
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
0.88151
Jurs Rncg
0.25608
Jurs Rncs
0.44808
Jurs Rpcg
0.6467
Jurs Rpcs
2.65533
Jurs Rpsa
0.11848
Jurs Sasa
400.298
Jurs Tasa
352.87
Jurs Tpsa
47.4284
Num Atoms
18
Num Bonds
21
Num Rings
4
Shadow Xy
56.5138
Shadow Xz
54.2041
Shadow Yz
30.0519
Shadow Nu
1.88661
V Adj Equ
180.281
V Adj Mag
226.477
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山豆根/Structures/17-oxo-alpha-isosparteine.mol2
Chi V 3 Ch
0
Dipole Mag
1.97366
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
1.66461
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
0.507
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.931
Jurs Dpsa 1
-232.196
Jurs Dpsa 3
24.0311
Jurs Fnsa 1
0.79002
Jurs Fnsa 2
-0.92318
Jurs Fnsa 3
-0.05407
Jurs Fpsa 1
0.20997
Jurs Fpsa 2
0.07116
Jurs Fpsa 3
0.00596
Jurs Pnsa 1
316.247
Jurs Pnsa 2
-369.546
Jurs Pnsa 3
-21.6436
Jurs Ppsa 1
84.0511
Jurs Ppsa 3
2.38758
Jurs Wnsa 1
126.593
Jurs Wnsa 2
-147.928
Jurs Wnsa 3
-8.66388
Jurs Wpsa 1
33.6455
Jurs Wpsa 3
0.95574
Num Pi Bonds
0
Tcm Name En
Sophora tonkinensis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
12.535
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.301
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
1.69
Admet Ext Ppb
-3.45322
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 Fragments
1
Num Hydrogens
24
Num Ring Bonds
20
Organic Count
18
Rad Of Gyration
2.53118
Shadow Xyfrac
0.68009
Shadow Xzfrac
0.73177
Shadow Yzfrac
0.68229
Strain Energy
9.03
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
11.8214
Shadow Ylength
7.02935
Shadow Zlength
6.26594
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Molecular Savol
375.037
Num Atom Classes
18
Num Bridge Bonds
10
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.15604
Admet Solubility
-3.463
Minimized Energy
23.13
Molecular Weight
248.190
Molecular Volume
218.83
Molecular Weight
248.364
Num Macro Chains
0
Molecular Formula
C15H24N2O
Molecular Formula
C15H24N2O
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
-1.276
Admet Ext Hepatotoxic
-5.20806
Admet Unknown Alog P98
0
Molecular Surface Area
246.59
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
12.8476
Fda Maximum Daily Dose (Fdamdd)
0.104
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.8232
Admet Ext Ppb Applicability#Mdpvalue
0.009318
Molecular Fractional Polar Surface Area
0.095
Admet Ext Hepatotoxic Applicability#Md
7.66561
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000462
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.952216
Quantitative Estimate Of Drug Likeness（Qed）
0.653