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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23173
- Core Entity Id
- 28944
- Source Entity Count
- 1
- Preferred Name
- Japonine
- Name En
- Pubchem Id
- 442915
- Smiles Canonical
- COc1ccc2c(c1)c(=O)c(OC)c(-c1ccccc1)n2C
- Molecular Formula
- C18H17NO3
- Molecular Weight
- 295.3380
- Inchikey
- XTBMLWZKNWXUHV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H17NO3/c1-19-15-10-9-13(21-2)11-14(15)17(20)18(22-3)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3
- Isomeric Smiles
- CN1C2=C(C=C(C=C2)OC)C(=O)C(=C1C3=CC=CC=C3)OC
- Cas Id
- 30426-61-0
- Ob Score
- 44.1070
- Mol Logp
- 3.2227
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7450
- Polar Surface Area
- 38.7700
- Molecular Volume
- 233.9200
- Alogp
- 2.9860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Japonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Japonine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Japonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Japonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Japonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
臭山羊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU SHAN YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Orixa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,6-dimethoxy-1-methyl-2-phenylquinolin-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6-dimethoxy-1-methyl-2-phenylquinolin-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
30426-61-0
Role
alias
Source
HERB_v2
Preferred
No
Name
30426-61-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DMZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DMZ
Role
alias
Source
HERB_v2
Preferred
No
Name
C10699
Role
alias
Source
HERB_v2
Preferred
No
Name
C10699
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6082
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6082
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90332004
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90332004
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107035
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107035
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
臭山羊CHOU SHAN YANGJapanese Orixa3,6-dimethoxy-1-methyl-2-phenylquinolin-4-one30426-61-0AC1L9DMZC10699CHEBI:6082DTXSID90332004Q27107035
Cross References
Trusted external identifiers retained for this final record.
Cas
30426-61-0
Herb
HBIN031441
Npass
NPC95257
Tcmid
118183567635678
Tcmsp
MOL008188
Sym Map
SMIT09507SMIT16107
Pub Chem
442915
Tcmbank
TCMBANKIN056271TCMBANKIN061296
Etcm Ingredient
Japonine
Itcmdb Generated
ITX-INGREDIENT-AB7451071F9FITX-INGREDIENT-BC55E04FFE59
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.69784
Jx
2.13428
Jy
2.22783
Bic
0.73956
Cic
0.76158
Phi
3.79225
Sic
0.82921
Log D
2.986
Sc 0
22
Sc 1
24
Sc 2
34
Alog P
2.986
Chi 0
15.6899
Chi 1
10.6682
Chi 2
9.18081
In Ch I
InChI=1S/C18H17NO3/c1-19-15-10-9-13(21-2)11-14(15)17(20)18(22-3)16(19)12-7-5-4-6-8-12/h4-11H,1-3H3
Mol Wt
295.338
Pmi X
118.891
Cas Id
30426-61-0
Energy
46.63
Sc 3 C
8
Sc 3 P
49
Smiles
C1(OC([H])([H])[H])=C(c2c([H])c([H])c([H])c([H])c2[H])N(C([H])([H])[H])c3c(c([H])c(OC([H])([H])[H])c([H])c3[H])C1=O
Zagreb
116
Chi 3 C
1.27505
Chi 3 P
8.43415
Chi V 0
12.7908
Chi V 1
6.97201
Chi V 2
5.0191
Kappa 1
16.8438
Kappa 2
7.26643
Kappa 3
3.16534
Mol Log P
3.222700000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
87.849
Chi 3 Ch
0
Dipole X
2.70765
Dipole Y
1.73048
Dipole Z
-0.0005
Iac Mean
1.45718
In Ch Ikey
XTBMLWZKNWXUHV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
44.10744.10725191
Suppress
1
Tcm Name
臭山羊
Admet Bbb
0.16
Chi V 3 C
0.55786
Chi V 3 P
3.81776
Es Sum D O
12.78
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
3
Hbd Count
0
Iac Total
56.8303
Jurs Rasa
0.86172
Jurs Rncg
0.21659
Jurs Rncs
5.15211
Jurs Rpcg
0.32994
Jurs Rpcs
2.47039
Jurs Rpsa
0.13827
Jurs Sasa
475.922
Jurs Tasa
410.111
Jurs Tpsa
65.8102
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
86.9471
Shadow Xz
41.6999
Shadow Yz
26.5357
Shadow Nu
4.32027
Tcm Name2
CHOU SHAN YANG
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/4581.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.2134
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
0
Es Sum Ss O
10.635
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5049
Kappa 2 Am
5.75183
Kappa 3 Am
2.35859
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
15.243
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.013
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.98
Es Sum S Ch3
5.037
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.976
Jurs Dpsa 1
-148.412
Jurs Dpsa 3
38.3057
Jurs Fnsa 1
0.65592
Jurs Fnsa 2
-1.05785
Jurs Fnsa 3
-0.06087
Jurs Fpsa 1
0.34407
Jurs Fpsa 2
0.22814
Jurs Fpsa 3
0.01962
Jurs Pnsa 1
312.167
Jurs Pnsa 2
-503.452
Jurs Pnsa 3
-28.967
Jurs Ppsa 1
163.755
Jurs Ppsa 3
9.33876
Jurs Wnsa 1
148.567
Jurs Wnsa 2
-239.604
Jurs Wnsa 3
-13.786
Jurs Wpsa 1
77.9344
Jurs Wpsa 3
4.44451
Num Pi Bonds
0
Tcm Name En
Japanese Orixa
Admet Psa 2 D
38.513
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
0
Es Count Ss O
2
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
4
Num H Donors
0
Admet Alog P98
2.986
Admet Ext Ppb
1.53518
Drug Likeness
0.745
Es Count Aa Ch
8
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
3
Es Count S Ch3
3
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
17
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.04251
Shadow Xyfrac
0.61224
Shadow Xzfrac
0.83483
Shadow Yzfrac
0.80725
Strain Energy
32.49
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
295.121
Molecular Sasa
494.525
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.69
Shadow Ylength
9.66734
Shadow Zlength
3.40025
Admet Bbb Level
1
Isomeric Smiles
CN1C2=C(C=C(C=C2)OC)C(=O)C(=C1C3=CC=CC=C3)OC
Molecular Savol
435.591
Molecule Weight
295.36
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.51532
Admet Solubility
-4.362
Canonical Smiles
CN1C2=C(C=C(C=C2)OC)C(=O)C(=C1C3=CC=CC=C3)OC
Herb Alias Names
3,6-dimethoxy-1-methyl-2-phenylquinolin-4-one30426-61-0C10699AC1L9DMZCHEBI:6082DTXSID903320043,6-dimethoxy-1-methyl-2-phenyl-quinolin-4-oneQ27107035
Minimized Energy
14.14
Molecular Weight
295.120
Molecular Volume
233.92
Molecular Weight
295.332
Molecule Formula
C18H17NO3
Num Macro Chains
0
Molecular Formula
C18H17NO3
Molecular Formula
C18H17NO3
Molecular Formula
C18H17NO3
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
9507.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
50.6771
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.599
Admet Ext Hepatotoxic
-2.47798
Admet Unknown Alog P98
0
Molecular Surface Area
311.09
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
38.77
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.102
Admet Ext Ppb Applicability#Md
10.8475
Fda Maximum Daily Dose (Fdamdd)
0.675
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.9992
Admet Ext Ppb Applicability#Mdpvalue
0.56641
Molecular Fractional Polar Surface Area
0.124
Admet Ext Hepatotoxic Applicability#Md
11.6147
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000305
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000733
Quantitative Estimate Of Drug Likeness（Qed）
0.745