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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29678
- Core Entity Id
- 36171
- Source Entity Count
- 1
- Preferred Name
- Phlegmariuine-n
- Name En
- Pubchem Id
- 195484
- Smiles Canonical
- CC1=CC2=C(C=CC=N2)C(=C1O)C
- Molecular Formula
- C11H11NO
- Molecular Weight
- 173.2150
- Inchikey
- XHRDWPWBNUKKAS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H11NO/c1-7-6-10-9(4-3-5-12-10)8(2)11(7)13/h3-6,13H,1-2H3
- Isomeric Smiles
- CC1=CC2=C(C=CC=N2)C(=C1O)C
- Cas Id
- 126552-19-0
- Ob Score
- 51.6640
- Mol Logp
- 2.5572
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6640
- Polar Surface Area
- 33.1200
- Molecular Volume
- 140.9700
- Alogp
- 2.7460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phlegmariuine-N
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phlegmariuine-N
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phlegmariuine-N
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phlegmariuine-n
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phlegmariuine-n
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
126552-19-0
Role
alias
Source
TCMBank
Preferred
No
Name
126552-19-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
126552-19-0
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dimethyl-6-quinolinol
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dimethylquinolin-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dimethylquinolin-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dimethylquinolin-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxy-5,7-dimethylquinoline
Role
alias
Source
TCMBank
Preferred
No
Name
6-Quinolinol,5,7-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L5034
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q79MH
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-20c87d
Role
alias
Source
TCMBank
Preferred
No
Name
AK590135
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030558830
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4B5234
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID2077702
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID2077702
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50155211
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50155211
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50155211
Role
alias
Source
HERB_v2
Preferred
No
Name
Phlegmariuine N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phlegmariuine N
Role
alias
Source
TCMBank
Preferred
No
Name
Phlegmariuine N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
126552-19-05,7-dimethyl-6-quinolinol5,7-dimethylquinolin-6-ol6-Hydroxy-5,7-dimethylquinoline6-Quinolinol,5,7-dimethyl-AC1L5034AC1Q79MHACMC-20c87dAK590135AKOS030558830CTK4B5234DTXCID2077702DTXSID50155211Phlegmariuine N
Cross References
Trusted external identifiers retained for this final record.
Cas
126552-19-0
Herb
HBIN039555HBIN039561
Npass
NPC16445
Tcmid
1714431795
Tcmsp
MOL011429
Sym Map
SMIT12331SMIT19431
Pub Chem
195484
Tcmbank
TCMBANKIN045832TCMBANKIN059952
Etcm Ingredient
Phlegmariuine-N
Itcmdb Generated
ITX-INGREDIENT-0EC6CB452EBF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02698
Jx
2.88625
Jy
2.94986
Bic
0.70634
Cic
0.67345
Phi
1.77768
Sic
0.818
Log D
2.75
Sc 0
13
Sc 1
14
Sc 2
20
Alog P
2.746
Chi 0
9.42228
Chi 1
6.19837
Chi 2
5.63961
In Ch I
InChI=1S/C11H11NO/c1-7-6-10-9(4-3-5-12-10)8(2)11(7)13/h3-6,13H,1-2H3
Mol Wt
173.215
Pmi X
47.2037
Cas Id
126552-19-0
Energy
22.87
Sc 3 C
5
Sc 3 P
27
Smiles
CC1=CC2=C(C=CC=N2)C(=C1O)C
Zagreb
68
Chi 3 C
0.92335
Chi 3 P
5.04466
Chi V 0
7.70382
Chi V 1
4.2381
Chi V 2
3.23715
Kappa 1
9.55102
Kappa 2
3.63
Kappa 3
1.64609
Mol Log P
2.55724
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
51.755
Chi 3 Ch
0
Dipole X
-0.52786
Dipole Y
0.97977
Dipole Z
0.00023
Iac Mean
1.41381
In Ch Ikey
XHRDWPWBNUKKAS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
51.66451.6642346351.664235
Suppress
1
Admet Bbb
0.187
Chi V 3 C
0.46195
Chi V 3 P
2.32449
Es Sum D O
0
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
1
Hbd Count
1
Iac Total
33.9316
Jurs Rasa
0.82067
Jurs Rncg
0.4267
Jurs Rncs
16.2762
Jurs Rpcg
0.42783
Jurs Rpcs
3.10002
Jurs Rpsa
0.17932
Jurs Sasa
324.911
Jurs Tasa
266.645
Jurs Tpsa
58.2661
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
51.9537
Shadow Xz
25.7896
Shadow Yz
21.6377
Shadow Nu
2.75913
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/6806.mol2
Reference
122
Chi V 3 Ch
0
Dipole Mag
1.11292
Es Sum Aa N
4.232
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.676
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.20018
Kappa 2 Am
2.81821
Kappa 3 Am
1.19327
Num Hdonors
1
Num Chains
3
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
7.51
Es Sum Aa Nh
0
Es Sum Aaa C
1.959
Es Sum Aas C
2.159
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
3.794
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-208.978
Jurs Dpsa 3
28.8346
Jurs Fnsa 1
0.82159
Jurs Fnsa 2
-0.69376
Jurs Fnsa 3
-0.08222
Jurs Fpsa 1
0.1784
Jurs Fpsa 2
0.03247
Jurs Fpsa 3
0.00653
Jurs Pnsa 1
266.945
Jurs Pnsa 2
-225.409
Jurs Pnsa 3
-26.7118
Jurs Ppsa 1
57.9663
Jurs Ppsa 3
2.12282
Jurs Wnsa 1
86.7333
Jurs Wnsa 2
-73.2378
Jurs Wnsa 3
-8.67896
Jurs Wpsa 1
18.8339
Jurs Wpsa 3
0.68972
Num Pi Bonds
0
Admet Psa 2 D
32.076
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
1
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
2
Num H Donors
1
Admet Alog P98
2.746
Admet Ext Ppb
-2.45687
Drug Likeness
0.664
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
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
2
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
11
Organic Count
13
Rad Of Gyration
2.02354
Shadow Xyfrac
0.68863
Shadow Xzfrac
0.80851
Shadow Yzfrac
0.79132
Strain Energy
25.06
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
173.084
Molecular Sasa
348.238
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.38135
Shadow Ylength
8.04194
Shadow Zlength
3.4001
Admet Bbb Level
1
Isomeric Smiles
CC1=CC2=C(C=CC=N2)C(=C1O)C
Molecular Savol
307.459
Molecule Weight
173.23
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.2167
Admet Solubility
-3.379
Canonical Smiles
CC1=CC2=C(C=CC=N2)C(=C1O)C
Herb Alias Names
5,7-dimethylquinolin-6-olPhlegmariuine N126552-19-0DTXSID50155211DTXCID2077702
Minimized Energy
-2.19
Molecular Weight
173.080
Molecular Volume
140.97
Molecular Weight
173.21
Num Macro Chains
0
Molecular Formula
C11H11NO
Molecular Formula
C11H11NO
Molecular Formula
C11H11NO
Num Rotatable Bonds
0
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
13
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
12331.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
66.3785
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.012
Admet Ext Hepatotoxic
1.95006
Admet Unknown Alog P98
0
Molecular Surface Area
189.47
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
33.12
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.19
Admet Ext Ppb Applicability#Md
10.9347
Fda Maximum Daily Dose (Fdamdd)
0.387
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.5927
Admet Ext Ppb Applicability#Mdpvalue
0.520919
Molecular Fractional Polar Surface Area
0.174
Admet Ext Hepatotoxic Applicability#Md
10.1794
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.06012
Quantitative Estimate Of Drug Likeness（Qed）
0.664