Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46041
- Core Entity Id
- 89052
- Source Entity Count
- 1
- Preferred Name
- houttuynamide A
- Name En
- Pubchem Id
- 44521377
- Smiles Canonical
- O=C(NCCc1ccc(O)cc1)c1ccc(O)c(O)c1
- Molecular Formula
- C15H15NO4
- Molecular Weight
- 273.2840
- Inchikey
- VGIFBSQQOUBLSS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H15NO4/c17-12-4-1-10(2-5-12)7-8-16-15(20)11-3-6-13(18)14(19)9-11/h1-6,9,17-19H,7-8H2,(H,16,20)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.2160
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 89.7900
- Molecular Volume
- 205.1100
- Alogp
- 2.2160
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
houttuynamide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
houttuynamide A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
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.
鱼腥草Houttuynia cordata2.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
TCMBANKIN020384
Etcm Ingredient
houttuynamide A
Itcmdb Generated
ITX-INGREDIENT-21F1B42C5BD2ITX-INGREDIENT-495F709CBC40
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.10869
Jx
1.83059
Jy
1.90153
Bic
0.64665
Cic
1.21323
Phi
4.46998
Sic
0.71928
Log D
1.882
Sc 0
20
Sc 1
21
Sc 2
28
Alog P
2.216
Chi 0
14.5352
Chi 1
9.55855
Chi 2
8.56178
Pmi X
56.3488
Energy
28.89
Sc 3 C
6
Sc 3 P
33
Smiles
c1([H])c([H])c(C(=O)N([H])C([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H])c([H])c(O[H])c1O[H]
Zagreb
98
37 Flag
37
Chi 3 C
1.36657
Chi 3 P
6.85074
Chi V 0
10.7056
Chi V 1
6.14145
Chi V 2
4.37584
C Count
15
Kappa 1
16.3719
Kappa 2
7.85204
Kappa 3
5.05785
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
73.984
Chi 3 Ch
0
Dipole X
4.31813
Dipole Y
2.25558
Dipole Z
-3e-05
Iac Mean
1.55194
Is Chiral
0
Tcm Name
鱼腥草
Admet Bbb
-0.933
Chi V 3 C
0.45585
Chi V 3 P
2.87317
Es Sum D O
11.808
Es Sum T N
0
E Adj Equ
242.157
E Adj Mag
325.212
Hba Count
1
Hbd Count
4
Iac Total
54.3182
Jurs Rasa
0.5765
Jurs Rncg
0.1816
Jurs Rncs
9.34011
Jurs Rpcg
0.42432
Jurs Rpcs
3.89447
Jurs Rpsa
0.42349
Jurs Sasa
477.598
Jurs Tasa
275.34
Jurs Tpsa
202.258
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
79.6098
Shadow Xz
48.8205
Shadow Yz
19.7258
Shadow Nu
5.07782
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/houttuynamide A.mol2
Chi V 3 Ch
0
Dipole Mag
4.87175
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
27.648
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.2044
Kappa 2 Am
6.29379
Kappa 3 Am
3.88967
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
10.672
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.904
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.321
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.714
Es Sum Sss N
0
Jurs Dpsa 1
-372.775
Jurs Dpsa 3
78.505
Jurs Fnsa 1
0.89026
Jurs Fnsa 2
-1.7693
Jurs Fnsa 3
-0.15452
Jurs Fpsa 1
0.10973
Jurs Fpsa 2
0.06284
Jurs Fpsa 3
0.00985
Jurs Pnsa 1
425.187
Jurs Pnsa 2
-845.013
Jurs Pnsa 3
-73.7983
Jurs Ppsa 1
52.4112
Jurs Ppsa 3
4.70675
Jurs Wnsa 1
203.068
Jurs Wnsa 2
-403.576
Jurs Wnsa 3
-35.2459
Jurs Wpsa 1
25.0315
Jurs Wpsa 3
2.24793
Num Pi Bonds
0
Tcm Name En
Houttuynia cordata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
92.557
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.07
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
4
Admet Alog P98
2.216
Admet Ext Ppb
-1.71954
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
4.01481
Shadow Xyfrac
0.61584
Shadow Xzfrac
0.83141
Shadow Yzfrac
0.77485
Strain Energy
31.38
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
273.1
Molecular Sasa
472.295
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.2675
Shadow Ylength
7.48619
Shadow Zlength
3.40057
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Molecular Savol
417.931
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.57871
Admet Solubility
-2.012
Minimized Energy
-2.49
Molecular Weight
273.100
Molecular Volume
205.11
Molecular Weight
273.284
Num Macro Chains
0
Molecular Formula
C15H15NO4
Molecular Formula
C15H15NO4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
165.083
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.875
Admet Ext Hepatotoxic
-6.58425
Admet Unknown Alog P98
0
Molecular Surface Area
274.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
89.79
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.349
Admet Ext Ppb Applicability#Md
10.2165
Fda Maximum Daily Dose (Fdamdd)
0.036
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.2506
Admet Ext Ppb Applicability#Mdpvalue
0.844301
Molecular Fractional Polar Surface Area
0.326
Admet Ext Hepatotoxic Applicability#Md
9.67211
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000167
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.172377
Quantitative Estimate Of Drug Likeness（Qed）
0.639