Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44449
- Core Entity Id
- 87460
- Source Entity Count
- 1
- Preferred Name
- lamprolobine
- Name En
- Pubchem Id
- 87752
- Smiles Canonical
- O=C1CCCC(=O)N1C[C@H]1CCCN2CCCC[C@H]12
- Molecular Formula
- C15H24N2O2
- Molecular Weight
- 264.3630
- Inchikey
- IFGFYNRAHYENJQ-CHWSQXEVSA-N
- Inchi
- InChI=1S/C15H24N2O2/c18-14-7-3-8-15(19)17(14)11-12-5-4-10-16-9-2-1-6-13(12)16/h12-13H,1-11H2/t12-,13-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.5100
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 40.6200
- Molecular Volume
- 225.6900
- Alogp
- 1.5100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
lamprolobine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
lamprolobine
Role
preferred
Source
ETCM_v2
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
TCMBANKIN015071
Etcm Ingredient
lamprolobine
Itcmdb Generated
ITX-INGREDIENT-361AB4086623ITX-INGREDIENT-63BC04215B67
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.98476
Jx
1.61493
Jy
1.68391
Bic
0.65982
Cic
1.26315
Phi
3.87043
Sic
0.70264
Log D
-0.015
Sc 0
19
Sc 1
21
Sc 2
29
Alog P
1.51
Chi 0
13.2423
Chi 1
9.25402
Chi 2
8.1844
Pmi X
96.281
Energy
7.2
Sc 3 C
6
Sc 3 P
39
Smiles
C1([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C([H])([H])N2C(=O)C([H])([H])C([H])([H])C([H])([H])C2=O)C([H])([H])C([H])([H])C3([H])[H])N3C([H])([H])C1([H])[H]
Zagreb
100
37 Flag
37
Chi 3 C
1.0769
Chi 3 P
7.07884
Chi V 0
11.6438
Chi V 1
7.82752
Chi V 2
6.25304
C Count
15
Kappa 1
13.9592
Kappa 2
6.18549
Kappa 3
3.02958
N Count
2
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
73.76
Chi 3 Ch
0
Dipole X
-1.39614
Dipole Y
-8.61463
Dipole Z
0.24879
Iac Mean
1.41132
Is Chiral
0
Tcm Name
山豆根
Admet Bbb
-0.179
Chi V 3 C
0.60933
Chi V 3 P
5.0291
Es Sum D O
23.859
Es Sum T N
0
E Adj Equ
247.661
E Adj Mag
339.763
Hba Count
2
Hbd Count
0
Iac Total
60.6869
Jurs Rasa
0.78808
Jurs Rncg
0.22087
Jurs Rncs
1.20775
Jurs Rpcg
0.41444
Jurs Rpcs
3.40334
Jurs Rpsa
0.21191
Jurs Sasa
432.74
Jurs Tasa
341.035
Jurs Tpsa
91.7047
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
72.4649
Shadow Xz
47.104
Shadow Yz
30.5023
Shadow Nu
2.5225
V Adj Equ
187.272
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/lamprolobine.mol2
Chi V 3 Ch
0
Dipole Mag
8.73056
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
13.1002
Kappa 2 Am
5.61351
Kappa 3 Am
2.68596
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
0.119
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.155
Jurs Dpsa 1
-230.341
Jurs Dpsa 3
34.7547
Jurs Fnsa 1
0.76614
Jurs Fnsa 2
-1.04072
Jurs Fnsa 3
-0.06743
Jurs Fpsa 1
0.23385
Jurs Fpsa 2
0.12454
Jurs Fpsa 3
0.01288
Jurs Pnsa 1
331.54
Jurs Pnsa 2
-450.359
Jurs Pnsa 3
-29.1784
Jurs Ppsa 1
101.199
Jurs Ppsa 3
5.57631
Jurs Wnsa 1
143.471
Jurs Wnsa 2
-194.888
Jurs Wnsa 3
-12.6266
Jurs Wpsa 1
43.793
Jurs Wpsa 3
2.41309
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
41.306
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
11.236
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.129
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.034
Admet Ext Ppb
-6.10974
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
2
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
17
Organic Count
19
Rad Of Gyration
2.81608
Shadow Xyfrac
0.68824
Shadow Xzfrac
0.74098
Shadow Yzfrac
0.73076
Strain Energy
7.28
Es Count Ss Ch2
11
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
264.184
Molecular Sasa
473.265
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6631
Shadow Ylength
8.31466
Shadow Zlength
5.02004
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Molecular Savol
406.206
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.39083
Admet Solubility
-3.405
Minimized Energy
-0.08
Molecular Weight
264.180
Molecular Volume
225.69
Molecular Weight
264.363
Num Macro Chains
0
Molecular Formula
C15H24N2O2
Molecular Formula
C15H24N2O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
60.58
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.768
Admet Ext Hepatotoxic
-7.7326
Admet Unknown Alog P98
0
Molecular Surface Area
275.06
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
4
Molecular Polar Surface Area
40.62
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.128
Admet Ext Ppb Applicability#Md
11.1715
Fda Maximum Daily Dose (Fdamdd)
0.562
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7383
Admet Ext Ppb Applicability#Mdpvalue
0.398659
Molecular Fractional Polar Surface Area
0.147
Admet Ext Hepatotoxic Applicability#Md
8.05615
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005139
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.870859
Quantitative Estimate Of Drug Likeness（Qed）
0.714