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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6561
- Core Entity Id
- 10471
- Source Entity Count
- 1
- Preferred Name
- 5,6,7,8-tetrahydro-2,4-dimethylquinoline
- Name En
- Pubchem Id
- 5321849
- Smiles Canonical
- CC1=CC(=NC2=C1CCCC2)C
- Molecular Formula
- C11H15N
- Molecular Weight
- 161.2480
- Inchikey
- ZBIKAJHAGKBFKR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H15N/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h7H,3-6H2,1-2H3
- Isomeric Smiles
- CC1=CC(=NC2=C1CCCC2)C
- Cas Id
- Ob Score
- 49.7749
- Mol Logp
- 2.5772
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5700
- Polar Surface Area
- 12.8900
- Molecular Volume
- 149.2000
- Alogp
- 2.9680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,6,7,8-Tetrahydro-2,4-Dimethylquinoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,6,7,8-Tetrahydro-2,4-dimethylquinoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,6,7,8-tetrahydro-2,4-dimethylquinoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,6,7,8-tetrahydro-2,4-dimethylquinoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4-dimethyl-5,6,7,8-tetrahydroquinoline
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-dimethyl-5,6,7,8-tetrahydroquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-dimethyl-5,6,7,8-tetrahydroquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7,8-tetrahydro-2, 4-dimethylquinoline
Role
alias
Source
TCMBank
Preferred
No
Name
60169-66-6
Role
alias
Source
HERB_v2
Preferred
No
Name
60169-66-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:231281
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:231281
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801276347
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801276347
Role
alias
Source
itcmdb_public
Preferred
No
Name
NF9GWK3BH2
Role
alias
Source
HERB_v2
Preferred
No
Name
NF9GWK3BH2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quinoline, 5,6,7,8-tetrahydro-2,4-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Quinoline, 5,6,7,8-tetrahydro-2,4-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL527227
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL527227
Role
alias
Source
itcmdb_public
Preferred
No
Name
甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ural Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4-dimethyl-5,6,7,8-tetrahydroquinoline5,6,7,8-tetrahydro-2, 4-dimethylquinoline60169-66-6CHEBI:231281DTXSID801276347NF9GWK3BH2Quinoline, 5,6,7,8-tetrahydro-2,4-dimethyl-SCHEMBL527227甘草GAN CAOUral Licorice
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011105
Npass
NPC124263
Tcmid
2105332024
Tcmsp
MOL004880
Sym Map
SMIT01071
Tcm Id
7728
Pub Chem
5321849
Tcmbank
TCMBANKIN002696TCMBANKIN053107
Itcmdb Generated
ITX-INGREDIENT-31CC2A6D5922
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.91829
Jx
2.49735
Jy
2.5342
Bic
0.72957
Cic
0.66666
Phi
1.87349
Sic
0.81403
Log D
3.034
Sc 0
12
Sc 1
13
Sc 2
18
Type
Other ingredients
Alog P
2.968
Chi 0
8.55204
Chi 1
5.77085
Chi 2
5.26225
In Ch I
InChI=1S/C11H15N/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h7H,3-6H2,1-2H3
Mol Wt
161.248
Pmi X
43.9031
Energy
13.11
Sc 3 C
4
Sc 3 P
23
Smiles
CC1=CC(=NC2=C1CCCC2)C
Zagreb
62
Chi 3 C
0.82712
Chi 3 P
4.17804
Chi V 0
7.85299
Chi V 1
4.73167
Chi V 2
3.71288
Kappa 1
8.59171
Kappa 2
3.39506
Kappa 3
1.70132
Mol Log P
2.577240000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
50.592
Chi 3 Ch
0
Dipole X
0.30321
Dipole Y
-0.36915
Dipole Z
0.0075
Iac Mean
1.17499
In Ch Ikey
ZBIKAJHAGKBFKR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
49.7748545949.77485549.775
Suppress
0
Tcm Name
甘草
Admet Bbb
0.585
Chi V 3 C
0.44088
Chi V 3 P
2.65141
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
31.7249
Jurs Rasa
0.94991
Jurs Rncg
0.46299
Jurs Rncs
7.49358
Jurs Rpcg
0.53811
Jurs Rpcs
3.63914
Jurs Rpsa
0.05008
Jurs Sasa
323.165
Jurs Tasa
306.98
Jurs Tpsa
16.1851
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
49.2652
Shadow Xz
29.7174
Shadow Yz
23.9055
Shadow Nu
2.30055
Tcm Name2
GAN CAO
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/8292.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.47777
Es Sum Aa N
4.574
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
7.78133
Kappa 2 Am
2.88921
Kappa 3 Am
1.39076
Num Hdonors
0
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
2.198
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.496
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
4.292
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-296.597
Jurs Dpsa 3
14.33
Jurs Fnsa 1
0.95889
Jurs Fnsa 2
-0.53397
Jurs Fnsa 3
-0.04266
Jurs Fpsa 1
0.0411
Jurs Fpsa 2
0.00337
Jurs Fpsa 3
0.00168
Jurs Pnsa 1
309.881
Jurs Pnsa 2
-172.557
Jurs Pnsa 3
-13.7845
Jurs Ppsa 1
13.2839
Jurs Ppsa 3
0.54547
Jurs Wnsa 1
100.143
Jurs Wnsa 2
-55.7645
Jurs Wnsa 3
-4.45467
Jurs Wpsa 1
4.2929
Jurs Wpsa 3
0.17627
Num Pi Bonds
0
Tcm Name En
Ural Licorice
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
5.104
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
2.968
Admet Ext Ppb
-1.31219
Drug Likeness
0.57
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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 Hacceptors
1
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
11
Organic Count
12
Rad Of Gyration
1.77644
Shadow Xyfrac
0.6352
Shadow Xzfrac
0.72634
Shadow Yzfrac
0.70909
Strain Energy
13.74
Es Count Ss Ch2
4
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
161.12
Molecular Sasa
357.416
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.70174
Shadow Ylength
7.99423
Shadow Zlength
4.21714
Admet Bbb Level
1
Isomeric Smiles
CC1=CC(=NC2=C1CCCC2)C
Molecular Savol
309.856
Molecule Weight
161.27
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.75424
Admet Solubility
-3.803
Canonical Smiles
CC1=CC(=NC2=C1CCCC2)C
Herb Alias Names
2,4-dimethyl-5,6,7,8-tetrahydroquinoline60169-66-62,4-dimethyl-5,6,7,8-tetrahydro-quinolineNF9GWK3BH2SCHEMBL527227CHEBI:231281DTXSID801276347Quinoline, 5,6,7,8-tetrahydro-2,4-dimethyl-
Minimized Energy
-0.63
Molecular Volume
149.2
Molecular Weight
161.24 g/mol
Molecule Formula
C11H15N
Num Macro Chains
0
Molecular Formula
C11H15N
Molecular Formula
C11H15N
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
-3.741
Admet Ext Hepatotoxic
-0.773556
Admet Unknown Alog P98
0
Molecular Surface Area
186.41
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
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
12.89
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.086
Admet Ext Ppb Applicability#Md
9.58047
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.0294
Admet Ext Ppb Applicability#Mdpvalue
0.970734
Molecular Fractional Polar Surface Area
0.069
Admet Ext Hepatotoxic Applicability#Md
10.4135
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.020957
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.033735