Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 49144
- Core Entity Id
- 92155
- Source Entity Count
- 1
- Preferred Name
- 5,8-dimethyl-quinoline
- Name En
- Pubchem Id
- 17502
- Smiles Canonical
- Cc1ccc(C)c2ncccc12
- Molecular Formula
- C11H11N
- Molecular Weight
- 157.2120
- Inchikey
- VVLZEQKZPNOPNS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H11N/c1-8-5-6-9(2)11-10(8)4-3-7-12-11/h3-7H,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.9880
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 12.8900
- Molecular Volume
- 132.7400
- Alogp
- 2.9880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,8-dimethyl-quinoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,8-dimethyl-quinoline
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
TCMBANKIN030667
Etcm Ingredient
5,8-dimethyl-quinoline
Itcmdb Generated
ITX-INGREDIENT-101031C9A514ITX-INGREDIENT-E2F00C1595FB
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.58496
Jx
2.91599
Jy
2.95523
Bic
0.61408
Cic
0.99999
Phi
1.5751
Sic
0.72105
Log D
2.996
Sc 0
12
Sc 1
13
Sc 2
18
Alog P
2.988
Chi 0
8.55204
Chi 1
5.78769
Chi 2
5.14408
Pmi X
56.5933
Energy
22.61
Sc 3 C
4
Sc 3 P
24
Smiles
n1c(c(C([H])([H])[H])c([H])c([H])c2C([H])([H])[H])c2c([H])c([H])c1[H]
Zagreb
62
37 Flag
37
Chi 3 C
0.74357
Chi 3 P
4.41401
Chi V 0
7.33396
Chi V 1
4.09783
Chi V 2
3.09892
C Count
11
Kappa 1
8.59171
Kappa 2
3.39506
Kappa 3
1.5625
N Count
1
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
50.061
Chi 3 Ch
0
Dipole X
0.25833
Dipole Y
0.5588
Dipole Z
-9e-05
Iac Mean
1.21454
Is Chiral
0
Tcm Name
鱼腥草
Admet Bbb
0.591
Chi V 3 C
0.41674
Chi V 3 P
2.1894
Es Sum D O
0
Es Sum T N
0
E Adj Equ
126.279
E Adj Mag
186.117
Hba Count
1
Hbd Count
0
Iac Total
27.9344
Jurs Rasa
0.95654
Jurs Rncg
0.42067
Jurs Rncs
5.70456
Jurs Rpcg
0.70351
Jurs Rpcs
4.75768
Jurs Rpsa
0.04345
Jurs Sasa
312.087
Jurs Tasa
298.526
Jurs Tpsa
13.5605
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
48.7845
Shadow Xz
22.2826
Shadow Yz
25.2554
Shadow Nu
2.7179
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/5,8-dimethyl-quinoline.mol2
Chi V 3 Ch
0
Dipole Mag
0.61562
Es Sum Aa N
4.341
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
7.2883
Kappa 2 Am
2.59336
Kappa 3 Am
1.10962
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.192
Es Sum Aa Nh
0
Es Sum Aaa C
2.384
Es Sum Aas C
2.541
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
Es Sum S Ch3
4.206
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-210.646
Jurs Dpsa 3
16.0928
Jurs Fnsa 1
0.83747
Jurs Fnsa 2
-0.50948
Jurs Fnsa 3
-0.04651
Jurs Fpsa 1
0.16252
Jurs Fpsa 2
0.01694
Jurs Fpsa 3
0.00505
Jurs Pnsa 1
261.366
Jurs Pnsa 2
-159.001
Jurs Pnsa 3
-14.5139
Jurs Ppsa 1
50.7205
Jurs Ppsa 3
1.57888
Jurs Wnsa 1
81.569
Jurs Wnsa 2
-49.6221
Jurs Wnsa 3
-4.52961
Jurs Wpsa 1
15.8292
Jurs Wpsa 3
0.49274
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
11.26
Es Count Aa N
1
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
0
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
1
Num H Donors
0
Admet Alog P98
2.988
Admet Ext Ppb
-2.49136
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
11
Organic Count
12
Rad Of Gyration
1.77631
Shadow Xyfrac
0.63931
Shadow Xzfrac
0.79365
Shadow Yzfrac
0.80378
Strain Energy
24.7
Es Count Ss Ch2
0
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
157.089
Molecular Sasa
338.603
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.25743
Shadow Ylength
9.24111
Shadow Zlength
3.40009
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
1
Molecular Savol
298.327
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.84791
Admet Solubility
-4.12
Minimized Energy
-2.09
Molecular Weight
157.090
Molecular Volume
132.74
Molecular Weight
157.212
Num Macro Chains
0
Molecular Formula
C11H11N
Molecular Formula
C11H11N
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
30.877
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.653
Admet Ext Hepatotoxic
-0.761818
Admet Unknown Alog P98
0
Molecular Surface Area
178.18
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
12.89
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.091
Admet Ext Ppb Applicability#Md
9.70095
Fda Maximum Daily Dose (Fdamdd)
0.089
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.8497
Admet Ext Ppb Applicability#Mdpvalue
0.957543
Molecular Fractional Polar Surface Area
0.072
Admet Ext Hepatotoxic Applicability#Md
10.0548
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.079874
Quantitative Estimate Of Drug Likeness（Qed）
0.573