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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20685
- Core Entity Id
- 26173
- Source Entity Count
- 1
- Preferred Name
- Gramine nb-oxide
- Name En
- Pubchem Id
- 230284
- Smiles Canonical
- C[N+](C)(CC1=CNC2=CC=CC=C21)[O-]
- Molecular Formula
- C11H14N2O
- Molecular Weight
- 190.2460
- Inchikey
- GHUNMFJGWZLOFB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H14N2O/c1-13(2,14)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
- Isomeric Smiles
- C[N+](C)(CC1=CNC2=CC=CC=C21)[O-]
- Cas Id
- Ob Score
- Mol Logp
- 2.2421
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5720
- Polar Surface Area
- 32.8600
- Molecular Volume
- 161.8900
- Alogp
- 1.3890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gramine Nb-oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gramine nb-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gramine nb-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gramine nb-oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1H-Indol-3-yl)-N,N-dimethylmethanamine N-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1H-Indol-3-yl)-N,N-dimethylmethanamine N-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(1H-indol-3-yl)-N,N-dimethylmethanamine oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(1H-indol-3-yl)-N,N-dimethylmethanamine oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
17206-03-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
17206-03-0
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50938086
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50938086
Role
alias
Source
itcmdb_public
Preferred
No
Name
GRAMINE, N-OXIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
GRAMINE, N-OXIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-24939
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC24939
Role
alias
Source
HERB_v2
Preferred
No
Name
graminenb-oxide
Role
alias
Source
TCMBank
Preferred
No
Name
芦竹根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU ZHU GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Giantreed Rhizome
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1H-Indol-3-yl)-N,N-dimethylmethanamine N-oxide1-(1H-indol-3-yl)-N,N-dimethylmethanamine oxide17206-03-0DTXSID50938086GRAMINE, N-OXIDENSC-24939NSC24939graminenb-oxide芦竹根LU ZHU GENGiantreed Rhizome
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028367
Npass
NPC247698
Tcmid
256328972
Pub Chem
230284
Tcmbank
TCMBANKIN025719TCMBANKIN050697
Etcm Ingredient
Gramine Nb-oxide
Itcmdb Generated
ITX-INGREDIENT-2EB4BC8C8706ITX-INGREDIENT-72DD751075C0
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.98522
Jx
2.36214
Jy
2.45752
Bic
0.69071
Cic
0.82212
Phi
2.05678
Sic
0.78406
Log D
1.389
Sc 0
14
Sc 1
15
Sc 2
22
Alog P
1.389
Chi 0
10.1818
Chi 1
6.56146
Chi 2
6.8106
In Ch I
InChI=1S/C11H14N2O/c1-13(2,14)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
Mol Wt
190.246
Pmi X
40.2769
Energy
42.38
Sc 3 C
7
Sc 3 P
25
Smiles
C[N+](C)(CC1=CNC2=CC=CC=C21)[O-]
Zagreb
74
Chi 3 C
2.03007
Chi 3 P
4.35618
Chi V 0
8.44931
Chi V 1
4.65148
Chi V 2
4.09152
Kappa 1
10.5155
Kappa 2
3.86776
Kappa 3
2.53439
Mol Log P
2.2421
Sc 3 Ch
0
Alog P Mr
52.789
Chi 3 Ch
0
Dipole X
-3.40183
Dipole Y
4.08518
Dipole Z
-3.88847
Iac Mean
1.47318
In Ch Ikey
GHUNMFJGWZLOFB-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
芦竹根
Admet Bbb
-0.683
Chi V 3 C
1.0034
Chi V 3 P
2.22604
Es Sum D O
11.538
Es Sum T N
0
E Adj Equ
160.414
E Adj Mag
240.215
Hba Count
0
Hbd Count
1
Iac Total
41.2492
Jurs Rasa
0.82862
Jurs Rncg
0.69235
Jurs Rncs
22.9968
Jurs Rpcg
0.55888
Jurs Rpcs
0
Jurs Rpsa
0.17137
Jurs Sasa
355.896
Jurs Tasa
294.903
Jurs Tpsa
60.9925
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
51.7098
Shadow Xz
37.7022
Shadow Yz
23.6677
Shadow Nu
1.9942
Tcm Name2
LU ZHU GEN
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/3565.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
6.58644
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.24342
Kappa 2 Am
3.11518
Kappa 3 Am
1.96903
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.951
Es Sum Aa Nh
3.161
Es Sum Aaa C
2.241
Es Sum Aas C
1.083
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
3.309
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-78.6239
Jurs Dpsa 3
60.1535
Jurs Fnsa 1
0.61045
Jurs Fnsa 2
-0.97956
Jurs Fnsa 3
-0.14564
Jurs Fpsa 1
0.38954
Jurs Fpsa 2
0.22699
Jurs Fpsa 3
0.02338
Jurs Pnsa 1
217.26
Jurs Pnsa 2
-348.619
Jurs Pnsa 3
-51.8308
Jurs Ppsa 1
138.636
Jurs Ppsa 3
8.32264
Jurs Wnsa 1
77.322
Jurs Wnsa 2
-124.072
Jurs Wnsa 3
-18.4464
Jurs Wpsa 1
49.34
Jurs Wpsa 3
2.96199
Num Pi Bonds
0
Tcm Name En
Giantreed Rhizome
Admet Psa 2 D
32.355
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.503
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
-0.29
Nplus O Count
3
Num H Donors
1
Admet Alog P98
-0.055
Admet Ext Ppb
-9.83396
Drug Likeness
0.572
Es Count Aa Ch
5
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
1
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
14
Num Ring Bonds
10
Organic Count
14
Rad Of Gyration
2.30695
Shadow Xyfrac
0.68418
Shadow Xzfrac
0.61798
Shadow Yzfrac
0.62448
Strain Energy
20.89
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
1
Molecular Mass
190.111
Molecular Sasa
366.132
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.0301
Shadow Ylength
6.85205
Shadow Zlength
5.53108
Admet Bbb Level
3
Isomeric Smiles
C[N+](C)(CC1=CNC2=CC=CC=C21)[O-]
Molecular Savol
320.744
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.31195
Admet Solubility
-1.33
Canonical Smiles
C[N+](C)(CC1=CNC2=CC=CC=C21)[O-]
Herb Alias Names
GRAMINE, N-OXIDE17206-03-01-(1H-indol-3-yl)-N,N-dimethylmethanamine oxideNSC24939DTXSID50938086NSC-24939(1H-Indol-3-yl)-N,N-dimethylmethanamine N-oxide
Minimized Energy
21.49
Molecular Weight
190.110
Molecular Volume
161.89
Molecular Weight
190.242
Num Macro Chains
0
Molecular Formula
C11H14N2O
Molecular Formula
C11H14N2O
Molecular Formula
C11H14N2O
Num Rotatable Bonds
2
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
1
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
54.1581
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.393
Admet Ext Hepatotoxic
-1.20817
Admet Unknown Alog P98
0
Molecular Surface Area
218.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
32.86
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.147
Admet Ext Ppb Applicability#Md
9.6383
Fda Maximum Daily Dose (Fdamdd)
0.864
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4697
Admet Ext Ppb Applicability#Mdpvalue
0.964893
Molecular Fractional Polar Surface Area
0.15
Admet Ext Hepatotoxic Applicability#Md
10.6192
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008914
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.019368
Quantitative Estimate Of Drug Likeness（Qed）
0.572