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Herb: 5Ingredient: 1Target: 1Links: 7
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27774
- Core Entity Id
- 34054
- Source Entity Count
- 1
- Preferred Name
- N,n-dimethyltryptamine-n-oxide
- Name En
- Pubchem Id
- 5316905
- Smiles Canonical
- C[N+](C)(CCC1=CNC2=CC=CC=C21)[O-]
- Molecular Formula
- C12H16N2O
- Molecular Weight
- 204.2730
- Inchikey
- FSRSWKRQDYWUFG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H16N2O/c1-14(2,15)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3
- Isomeric Smiles
- C[N+](C)(CCC1=CNC2=CC=CC=C21)[O-]
- Cas Id
- Ob Score
- Mol Logp
- 2.2846
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6040
- Polar Surface Area
- 32.8600
- Molecular Volume
- 169.0900
- Alogp
- 1.7100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N,N-Dimethyltryptamine N-oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N,n-dimethyltryptamine-n-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N,n-dimethyltryptamine-n-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
n,n-dimethyltryptamine-n-oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(1H-indol-3-yl)-N,N-dimethylethanamine oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(1H-indol-3-yl)-N,N-dimethylethanamine oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
948-19-6
Role
alias
Source
HERB_v2
Preferred
No
Name
948-19-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyltryptamine-N-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethyltryptamine-N-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
GMX9BNT3VX
Role
alias
Source
itcmdb_public
Preferred
No
Name
GMX9BNT3VX
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N-DMT N-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,N-Dimethyltryptamine N-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,N-Dimethyltryptamine N-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N-Dimethyltryptamine Oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N-Dimethyltryptamine Oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,N-dimethyl N-oxide-1H-indole-3-ethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,N-dimethyl N-oxide-1H-indole-3-ethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
NN-DMT N-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
n,n-dimethyltryptaminen-oxide
Role
alias
Source
TCMBank
Preferred
No
Name
刺痒黧豆;排钱草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI YANG LI DOU;PAI QIAN CAO;DONG MU JI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cowage VeIvet-bean;BeautifuI PhyIIodium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
N,N-Dimethyltryptamine N-oxide2-(1H-indol-3-yl)-N,N-dimethylethanamine oxide948-19-6Dimethyltryptamine-N-oxideGMX9BNT3VXN,N-DMT N-oxideN,N-Dimethyltryptamine OxideN,N-dimethyl N-oxide-1H-indole-3-ethanamineNN-DMT N-oxiden,n-dimethyltryptaminen-oxide刺痒黧豆;排钱草CI YANG LI DOU;PAI QIAN CAO;DONG MU JI CAOCowage VeIvet-bean;BeautifuI PhyIIodium
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037148
Tcmid
258346419
Tcm Id
232272450
Pub Chem
5316905
Tcmbank
TCMBANKIN011661TCMBANKIN055784
Etcm Ingredient
N,N-Dimethyltryptamine N-oxide
Itcmdb Generated
ITX-INGREDIENT-1079E6E95514ITX-INGREDIENT-0D62A3FDA791
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.00623
Jx
2.15692
Jy
2.2362
Bic
0.68443
Cic
0.90065
Phi
2.50419
Sic
0.76947
Log D
1.71
Sc 0
15
Sc 1
16
Sc 2
23
Alog P
1.71
Chi 0
10.8889
Chi 1
7.06146
Chi 2
7.14515
In Ch I
InChI=1S/C12H16N2O/c1-14(2,15)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3
Mol Wt
204.273
Pmi X
43.8435
Energy
40.56
Sc 3 C
7
Sc 3 P
26
Smiles
C[N+](C)(CCC1=CNC2=CC=CC=C21)[O-]
Zagreb
78
Chi 3 C
2.03007
Chi 3 P
4.74674
Chi V 0
9.15642
Chi V 1
5.15148
Chi V 2
4.40702
Kappa 1
11.4844
Kappa 2
4.47258
Kappa 3
2.98224
Mol Log P
2.2846
Sc 3 Ch
0
Alog P Mr
57.543
Chi 3 Ch
0
Dipole X
-3.02317
Dipole Y
-4.95382
Dipole Z
-3.76006
Iac Mean
1.43743
In Ch Ikey
FSRSWKRQDYWUFG-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
刺痒黧豆;排钱草
Admet Bbb
-0.584
Chi V 3 C
1.0034
Chi V 3 P
2.59456
Es Sum D O
11.462
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
0
Hbd Count
1
Iac Total
44.5605
Jurs Rasa
0.82739
Jurs Rncg
0.67906
Jurs Rncs
25.9023
Jurs Rpcg
0.58182
Jurs Rpcs
0
Jurs Rpsa
0.1726
Jurs Sasa
384.449
Jurs Tasa
318.09
Jurs Tpsa
66.3587
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
57.0015
Shadow Xz
41.0876
Shadow Yz
24.4706
Shadow Nu
2.2252
Tcm Name2
CI YANG LI DOU;PAI QIAN CAO;DONG MU JI CAO
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/2542.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
6.91504
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
10.2064
Kappa 2 Am
3.68032
Kappa 3 Am
2.37449
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
10.175
Es Sum Aa Nh
3.215
Es Sum Aaa C
2.37
Es Sum Aas C
1.229
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
3.35
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-97.5156
Jurs Dpsa 3
65.7017
Jurs Fnsa 1
0.62682
Jurs Fnsa 2
-1.02571
Jurs Fnsa 3
-0.15018
Jurs Fpsa 1
0.37317
Jurs Fpsa 2
0.20675
Jurs Fpsa 3
0.02072
Jurs Pnsa 1
240.982
Jurs Pnsa 2
-394.333
Jurs Pnsa 3
-57.7356
Jurs Ppsa 1
143.467
Jurs Ppsa 3
7.96602
Jurs Wnsa 1
92.6453
Jurs Wnsa 2
-151.601
Jurs Wnsa 3
-22.1964
Jurs Wpsa 1
55.1555
Jurs Wpsa 3
3.06252
Num Pi Bonds
0
Tcm Name En
Cowage VeIvet-bean;BeautifuI PhyIIodium
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
1.432
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
-0.237
Nplus O Count
3
Num H Donors
1
Admet Alog P98
0.267
Admet Ext Ppb
-13.6572
Drug Likeness
0.604
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
16
Num Ring Bonds
10
Organic Count
15
Rad Of Gyration
2.62724
Shadow Xyfrac
0.65322
Shadow Xzfrac
0.60483
Shadow Yzfrac
0.624
Strain Energy
20.79
Es Count Ss Ch2
2
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
204.126
Molecular Sasa
390.912
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2948
Shadow Ylength
7.09745
Shadow Zlength
5.52524
Admet Bbb Level
3
Isomeric Smiles
C[N+](C)(CCC1=CNC2=CC=CC=C21)[O-]
Molecular Savol
341.256
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.347628
Admet Solubility
-1.58
Canonical Smiles
C[N+](C)(CCC1=CNC2=CC=CC=C21)[O-]
Herb Alias Names
Dimethyltryptamine-N-oxide948-19-62-(1H-indol-3-yl)-N,N-dimethylethanamine oxideN,N-dimethyl N-oxide-1H-indole-3-ethanamineN,N-Dimethyltryptamine OxideN,N-Dimethyltryptamine N-oxideN,N-Dimethyltryptamine N-oxideN,N-dimethyl N-oxide-1H-indole-3-ethanamineNN-DMT N-oxideN,N-DMT N-oxideGMX9BNT3VX
Minimized Energy
19.77
Molecular Weight
204.130
Molecular Volume
169.09
Molecular Weight
204.27 g/mol
Num Macro Chains
0
Molecular Formula
C12H16N2O
Molecular Formula
C12H16N2O
Molecular Formula
C12H16N2O
Num Rotatable Bonds
3
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
1
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
54.1581
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.861
Admet Ext Hepatotoxic
-2.41655
Admet Unknown Alog P98
0
Molecular Surface Area
236.08
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
3
Molecular Polar Surface Area
32.86
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.138
Admet Ext Ppb Applicability#Md
9.82351
Fda Maximum Daily Dose (Fdamdd)
0.903
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3627
Admet Ext Ppb Applicability#Mdpvalue
0.939695
Molecular Fractional Polar Surface Area
0.139
Admet Ext Hepatotoxic Applicability#Md
10.7567
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011034
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.013052
Quantitative Estimate Of Drug Likeness（Qed）
0.604