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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14212
- Core Entity Id
- 18965
- Source Entity Count
- 1
- Preferred Name
- Cherianoine
- Name En
- Pubchem Id
- 5315819
- Smiles Canonical
- CN1C=CC2=CC(=C(C(=C2C1=O)OC)O)OC
- Molecular Formula
- C12H13NO4
- Molecular Weight
- 235.2390
- Inchikey
- OJLLODMRNXRZIT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H13NO4/c1-13-5-4-7-6-8(16-2)10(14)11(17-3)9(7)12(13)15/h4-6,14H,1-3H3
- Isomeric Smiles
- CN1C=CC2=CC(=C(C(=C2C1=O)OC)O)OC
- Cas Id
- Ob Score
- 27.3160
- Mol Logp
- 1.2613
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8510
- Polar Surface Area
- 59.0000
- Molecular Volume
- 182.8100
- Alogp
- 0.6570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cherianoine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cherianoine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cherianoine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cherianoine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cherianoine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
344928-14-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
344928-14-9
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-6,8-dimethoxy-2-methyl-1-isoquinolinone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6,8-dimethoxy-2-methyl-isocarbostyril
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6,8-dimethoxy-2-methyl-isoquinolin-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6,8-dimethoxy-2-methylisoquinolin-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-6,8-dimethoxy-2-methylisoquinolin-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSTIB
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:229077
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229077
Role
alias
Source
itcmdb_public
Preferred
No
Name
cherianoine
Role
alias
Source
TCMBank
Preferred
No
Name
毛叶番荔枝; 毛叶蕃茄枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO YE FAN LI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cherimoya
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
344928-14-97-hydroxy-6,8-dimethoxy-2-methyl-1-isoquinolinone7-hydroxy-6,8-dimethoxy-2-methyl-isocarbostyril7-hydroxy-6,8-dimethoxy-2-methyl-isoquinolin-1-one7-hydroxy-6,8-dimethoxy-2-methylisoquinolin-1-oneAC1NSTIBCHEBI:229077毛叶番荔枝; 毛叶蕃茄枝MAO YE FAN LI ZHICherimoya
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020282
Npass
NPC116349
Tcmid
3512
Tcmsp
MOL008843
Sym Map
SMIT10062SMIT14636
Pub Chem
5315819
Tcmbank
TCMBANKIN008751TCMBANKIN051847
Etcm Ingredient
Cherianoine
Itcmdb Generated
ITX-INGREDIENT-CAE50631DF96ITX-INGREDIENT-7F36D7264813
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.85216
Jx
2.6107
Jy
2.77446
Bic
0.85157
Cic
0.23529
Phi
2.97388
Sic
0.94243
Log D
0.422
Sc 0
17
Sc 1
18
Sc 2
26
Alog P
0.657
Chi 0
12.577
Chi 1
8.09575
Chi 2
7.08642
In Ch I
InChI=1S/C12H13NO4/c1-13-5-4-7-6-8(16-2)10(14)11(17-3)9(7)12(13)15/h4-6,14H,1-3H3
Mol Wt
235.239
Pmi X
104.462
Energy
41.94
Sc 3 C
7
Sc 3 P
37
Smiles
CN1C=CC2=CC(=C(C(=C2C1=O)OC)O)OC
Zagreb
88
Chi 3 C
1.20112
Chi 3 P
6.5564
Chi V 0
9.85122
Chi V 1
5.03085
Chi V 2
3.6567
Kappa 1
13.4321
Kappa 2
5.32544
Kappa 3
2.29072
Mol Log P
1.2613
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
62.455
Chi 3 Ch
0
Dipole X
1.15853
Dipole Y
2.6028
Dipole Z
0.0006
Iac Mean
1.60271
In Ch Ikey
OJLLODMRNXRZIT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
27.31627.31618227.31618215
Suppress
1
Tcm Name
毛叶番荔枝; 毛叶蕃茄枝
Admet Bbb
-0.89
Chi V 3 C
0.48643
Chi V 3 P
2.68675
Es Sum D O
11.99
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
3
Hbd Count
1
Iac Total
48.0814
Jurs Rasa
0.73832
Jurs Rncg
0.21397
Jurs Rncs
8.57457
Jurs Rpcg
0.32186
Jurs Rpcs
2.72089
Jurs Rpsa
0.26167
Jurs Sasa
390.262
Jurs Tasa
288.141
Jurs Tpsa
102.121
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
67.1609
Shadow Xz
31.8981
Shadow Yz
25.1035
Shadow Nu
3.37128
Tcm Name2
MAO YE FAN LI ZHI
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/1346.mol2
Reference
751
Chi V 3 Ch
0
Dipole Mag
2.84899
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
9.903
Es Sum Ss O
10.12
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7855
Kappa 2 Am
4.28968
Kappa 3 Am
1.73924
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.605
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.268
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.418
Es Sum Dss C
-0.225
Es Sum S Ch3
4.49
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.427
Jurs Dpsa 1
41.5868
Jurs Dpsa 3
43.3657
Jurs Fnsa 1
0.44671
Jurs Fnsa 2
-0.74357
Jurs Fnsa 3
-0.08349
Jurs Fpsa 1
0.55328
Jurs Fpsa 2
0.43396
Jurs Fpsa 3
0.02763
Jurs Pnsa 1
174.338
Jurs Pnsa 2
-290.183
Jurs Pnsa 3
-32.5819
Jurs Ppsa 1
215.924
Jurs Ppsa 3
10.7838
Jurs Wnsa 1
68.0374
Jurs Wnsa 2
-113.248
Jurs Wnsa 3
-12.7155
Jurs Wpsa 1
84.2671
Jurs Wpsa 3
4.20851
Num Pi Bonds
0
Tcm Name En
Cherimoya
Admet Psa 2 D
59.328
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
1
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
5
Num H Donors
1
Admet Alog P98
0.657
Admet Ext Ppb
-3.15409
Drug Likeness
0.851
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
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
5
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
2.32974
Shadow Xyfrac
0.6383
Shadow Xzfrac
0.818
Shadow Yzfrac
0.80434
Strain Energy
27.36
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
235.084
Molecular Sasa
410.046
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4657
Shadow Ylength
9.17667
Shadow Zlength
3.40099
Admet Bbb Level
3
Isomeric Smiles
CN1C=CC2=CC(=C(C(=C2C1=O)OC)O)OC
Molecular Savol
362.314
Molecule Weight
235.26
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.05432
Admet Solubility
-1.611
Canonical Smiles
CN1C=CC2=CC(=C(C(=C2C1=O)OC)O)OC
Herb Alias Names
7-hydroxy-6,8-dimethoxy-2-methylisoquinolin-1-oneCHEBI:229077344928-14-9
Minimized Energy
14.58
Molecular Weight
235.080
Molecular Volume
182.81
Molecular Weight
235.24 g/mol
Molecule Formula
C12H13NO4
Num Macro Chains
0
Molecular Formula
C12H13NO4
Molecular Formula
C12H13NO4
Molecular Formula
C12H13NO4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
10062.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
86.1786
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.623
Admet Ext Hepatotoxic
-1.29975
Admet Unknown Alog P98
0
Molecular Surface Area
252.1
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.21
Admet Ext Ppb Applicability#Md
10.2864
Fda Maximum Daily Dose (Fdamdd)
0.034
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6504
Admet Ext Ppb Applicability#Mdpvalue
0.820504
Molecular Fractional Polar Surface Area
0.234
Admet Ext Hepatotoxic Applicability#Md
10.2144
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00069
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.05535
Quantitative Estimate Of Drug Likeness（Qed）
0.851