ITCMDBv1
IngredientID 31456

Quininone

C20H22N2O2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31456
Core Entity Id
38152
Source Entity Count
1
Preferred Name
Quininone
Name En
Pubchem Id
10969332
Smiles Canonical
COC1=CC2=C(C=CN=C2C=C1)C(=O)C3CC4CCN3CC4C=C
Molecular Formula
C20H22N2O2
Molecular Weight
322.4080
Inchikey
SRFCUPVBYYAMIL-NJSLBKSFSA-N
Inchi
InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13-,14-,19-/m0/s1
Isomeric Smiles
COC1=CC2=C(C=CN=C2C=C1)C(=O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C
Cas Id
Ob Score
Mol Logp
3.3225
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
4
Drug Likeness
0.6400
Polar Surface Area
42.4300
Molecular Volume
266.1600
Alogp
3.0230

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Quininone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quininone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quininone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
quininone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(8alpha)-6'-Methoxycinchonan-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8alpha)-6'-Methoxycinchonan-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
84-31-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
84-31-1
Role
alias
Source
HERB_v2
Preferred
No
Name
956671AJG7
Role
alias
Source
itcmdb_public
Preferred
No
Name
956671AJG7
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinchonan-9-one, 6'-methoxy-, (8alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cinchonan-9-one, 6'-methoxy-, (8alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 201-524-4
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 201-524-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 15307
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 15307
Role
alias
Source
itcmdb_public
Preferred
No
Name
QUININONE (50 MG)
Role
alias
Source
itcmdb_public
Preferred
No
Name
QUININONE (50 MG)
Role
alias
Source
HERB_v2
Preferred
No
Name
QUININONE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
QUININONE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-956671AJG7
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-956671AJG7
Role
alias
Source
HERB_v2
Preferred
No
Name
Quinidinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
quinidinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((2R,4S,5R)-5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-(6-methoxyquinolin-4-yl)methanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
14528-53-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
6'-Methoxycinchonan-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6/'-methoxycinchonan-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2262642
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 238-549-5
Role
alias
Source
HERB_v2
Preferred
No
Name
GA35FX6R7E
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quinidine, 9-deoxy-9-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanone
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(8alpha)-6'-Methoxycinchonan-9-one84-31-1956671AJG7Cinchonan-9-one, 6'-methoxy-, (8alpha)-EINECS 201-524-4NSC 15307QUININONE (50 MG)QUININONE [MI]UNII-956671AJG7Quinidinone((2R,4S,5R)-5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-(6-methoxyquinolin-4-yl)methanone14528-53-16'-Methoxycinchonan-9-one6/'-methoxycinchonan-9-oneCHEMBL2262642EINECS 238-549-5GA35FX6R7EQuinidine, 9-deoxy-9-oxo-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanone

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041757HBIN041754
Npass
NPC276917
Tcmid
3189418409
Pub Chem
10969332123029305692808684497
Tcmbank
TCMBANKIN037508TCMBANKIN042801
Etcm Ingredient
Quininone
Itcmdb Generated
ITX-INGREDIENT-6FAF9C9766CF

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.16829
Jx
1.65924
Jy
1.71524
Bic
0.81594
Cic
0.41666
Phi
3.94423
Sic
0.90912
Log D
2.909
Sc 0
24
Sc 1
27
Sc 2
39
Alog P
3.023
Chi 0
16.6814
Chi 1
11.707
Chi 2
10.3662
In Ch I
InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13-,14-,19-/m0/s1
Mol Wt
322.4080000000001
Pmi X
136.285
Energy
48.7
Sc 3 C
9
Sc 3 P
56
Smiles
COC1=CC2=C(C=CN=C2C=C1)C(=O)C3CC4CCN3CC4C=C
Zagreb
132
Chi 3 C
1.47148
Chi 3 P
9.63226
Chi V 0
13.9426
Chi V 1
8.54558
Chi V 2
6.80059
Kappa 1
17.4156
Kappa 2
7.31886
Kappa 3
3.24107
Mol Log P
3.322500000000002
Sc 3 Ch
0
Alog P Mr
94.094
Chi 3 Ch
0
Dipole X
0.20072
Dipole Y
3.51668
Dipole Z
0.50709
Iac Mean
1.42473
In Ch Ikey
SRFCUPVBYYAMIL-NJSLBKSFSA-N
Is Chiral
0
Admet Bbb
0.134
Chi V 3 C
0.85899
Chi V 3 P
5.62428
Es Sum D O
13.262
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
3
Hbd Count
0
Iac Total
65.5378
Jurs Rasa
0.86726
Jurs Rncg
0.21835
Jurs Rncs
4.91314
Jurs Rpcg
0.34654
Jurs Rpcs
1.67398
Jurs Rpsa
0.13273
Jurs Sasa
502.676
Jurs Tasa
435.955
Jurs Tpsa
66.7209
Num Atoms
24
Num Bonds
27
Num Rings
5
Shadow Xy
85.8265
Shadow Xz
54.8536
Shadow Yz
37.2727
Shadow Nu
2.55379
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/7235.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.55872
Es Sum Aa N
4.383
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
5.319
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.4855
Kappa 2 Am
6.11291
Kappa 3 Am
2.59427
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.276
Es Sum Aa Nh
0
Es Sum Aaa C
1.714
Es Sum Aas C
1.507
Es Sum Aas N
0
Es Sum D Ch2
3.957
Es Sum Dds N
0
Es Sum Ds Ch
2.059
Es Sum Dss C
0.211
Es Sum S Ch3
1.639
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.334
Jurs Dpsa 1
-171.785
Jurs Dpsa 3
39.4988
Jurs Fnsa 1
0.67087
Jurs Fnsa 2
-1.07326
Jurs Fnsa 3
-0.06574
Jurs Fpsa 1
0.32912
Jurs Fpsa 2
0.17114
Jurs Fpsa 3
0.01284
Jurs Pnsa 1
337.23
Jurs Pnsa 2
-539.5
Jurs Pnsa 3
-33.0418
Jurs Ppsa 1
165.445
Jurs Ppsa 3
6.45701
Jurs Wnsa 1
169.517
Jurs Wnsa 2
-271.194
Jurs Wnsa 3
-16.6093
Jurs Wpsa 1
83.1654
Jurs Wpsa 3
3.24578
Num Pi Bonds
0
Admet Psa 2 D
40.844
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.072
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.095
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
3.023
Admet Ext Ppb
-0.818557
Drug Likeness
0.64
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
20
Organic Count
24
Rad Of Gyration
3.38071
Shadow Xyfrac
0.57105
Shadow Xzfrac
0.60833
Shadow Yzfrac
0.63333
Strain Energy
30.69
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
322.168
Molecular Sasa
525.997
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1749
Shadow Ylength
9.90421
Shadow Zlength
5.94208
Admet Bbb Level
1
Isomeric Smiles
COC1=CC2=C(C=CN=C2C=C1)C(=O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C
Molecular Savol
460.994
Num Atom Classes
24
Num Bridge Bonds
9
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.680066
Admet Solubility
-4.713
Canonical Smiles
COC1=CC2=C(C=CN=C2C=C1)C(=O)C3CC4CCN3CC4C=C
Herb Alias Names
84-31-1QUININONE (50 MG)Cinchonan-9-one, 6'-methoxy-, (8alpha)-UNII-956671AJG7QUININONE [MI]EINECS 201-524-4NSC 15307(8alpha)-6'-Methoxycinchonan-9-one956671AJG7
Minimized Energy
18.01
Molecular Weight
322.170
Molecular Volume
266.16
Molecular Weight
322.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H22N2O2
Molecular Formula
C20H22N2O2
Molecular Formula
C20H22N2O2
Num Rotatable Bonds
4
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
58.872
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.279
Admet Ext Hepatotoxic
-4.27583
Admet Unknown Alog P98
0
Molecular Surface Area
327.54
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
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
42.43
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.111
Admet Ext Ppb Applicability#Md
13.8804
Fda Maximum Daily Dose (Fdamdd)
0.629
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.6664
Admet Ext Ppb Applicability#Mdpvalue
0.000178
Molecular Fractional Polar Surface Area
0.129
Admet Ext Hepatotoxic Applicability#Md
11.9783
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000177
Quantitative Estimate Of Drug Likeness（Qed）
0.640