ITCMDBv1
IngredientID 7093

5-methoxy-n,n-dimethyl-tryptamine nb-oxide

C13H18N2O2

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Herb: 4Ingredient: 1Target: 7Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7093
Core Entity Id
11066
Source Entity Count
1
Preferred Name
5-methoxy-n,n-dimethyl-tryptamine nb-oxide
Name En
Pubchem Id
5319429
Smiles Canonical
C[N+](C)(CCC1=CNC2=C1C=C(C=C2)OC)[O-]
Molecular Formula
C13H18N2O2
Molecular Weight
234.2990
Inchikey
AVIICGUHIIDHRN-UHFFFAOYSA-N
Inchi
InChI=1S/C13H18N2O2/c1-15(2,16)7-6-10-9-14-13-5-4-11(17-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3
Isomeric Smiles
C[N+](C)(CCC1=CNC2=C1C=C(C=C2)OC)[O-]
Cas Id
Ob Score
Mol Logp
2.2932
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
4
Drug Likeness
0.6510
Polar Surface Area
42.0900
Molecular Volume
198.2500
Alogp
1.6940

Names

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

Name
5-Methoxy-N,N-Dimethyl-Tryptamine Nb-Oxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-Methoxy-N,N-dimethyl-tryptamine Nb-oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-methoxy-n,n-dimethyl-tryptamine nb-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-methoxy-n,n-dimethyl-tryptamine nb-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-methoxy-n,n-dimethyl-tryptamine nb-oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide
Role
alias
Source
TCMBank
Preferred
No
Name
2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
4006-02-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4006-02-4
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methoxy DMT N-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methoxy DMT N-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxy-n,n-dimethyl-tryptaminenb-oxide
Role
alias
Source
TCMBank
Preferred
No
Name
5-methoxy-n,n-dimethyltryptamine-n-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxy-n,n-dimethyltryptamine-n-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methoxy-n,n-dimethyltryptamine-n-oxide
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSY2J
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:229023
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229023
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5041561
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5041561
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL5041561
Role
alias
Source
itcmdb_public
Preferred
No
Name
排钱草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PAI QIAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BeautifuI PhyIIodium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
HONG MU JI CAO
Role
alias
Source
TCMBank
Preferred
No
Name
Hookedhairypod Tickclover
Role
alias
Source
TCMBank
Preferred
No
Name
红母鸡草
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide4006-02-45-methoxy DMT N-oxide5-methoxy-n,n-dimethyl-tryptaminenb-oxide5-methoxy-n,n-dimethyltryptamine-n-oxideAC1NSY2JCHEBI:229023SCHEMBL5041561排钱草PAI QIAN CAOBeautifuI PhyIIodiumHONG MU JI CAOHookedhairypod Tickclover红母鸡草

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011772
Npass
NPC290331
Tcmid
1391331537
Sym Map
SMIT19341
Pub Chem
5319429
Tcmbank
TCMBANKIN024394TCMBANKIN056517
Etcm Ingredient
5-Methoxy-N,N-dimethyl-tryptamine Nb-oxide
Itcmdb Generated
ITX-INGREDIENT-F968A27826F8ITX-INGREDIENT-1C05CC2040FF

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.45482
Jx
2.19908
Jy
2.30314
Bic
0.76373
Cic
0.63264
Phi
3.19485
Sic
0.84522
Log D
1.694
Sc 0
17
Sc 1
18
Sc 2
26
Type
Other ingredients
Alog P
1.694
Chi 0
12.4663
Chi 1
7.99331
Chi 2
7.94802
In Ch I
InChI=1S/C13H18N2O2/c1-15(2,16)7-6-10-9-14-13-5-4-11(17-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3
Mol Wt
234.299
Pmi X
83.1717
Energy
41.87
Sc 3 C
8
Sc 3 P
30
Smiles
C[N+](C)(CCC1=CNC2=C1C=C(C=C2)OC)[O-]
Zagreb
88
Chi 3 C
2.2342
Chi 3 P
5.51292
Chi V 0
10.4873
Chi V 1
5.67453
Chi V 2
4.77295
Kappa 1
13.4321
Kappa 2
5.32544
Kappa 3
3.48444
Mol Log P
2.293200000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
64.006
Chi 3 Ch
0
Dipole X
0.38983
Dipole Y
-5.2877
Dipole Z
2.14676
Iac Mean
1.49601
In Ch Ikey
AVIICGUHIIDHRN-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
排钱草
Admet Bbb
-0.73
Chi V 3 C
1.07144
Chi V 3 P
2.89423
Es Sum D O
11.56
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
1
Hbd Count
1
Iac Total
52.3605
Jurs Rasa
0.78588
Jurs Rncg
0.59807
Jurs Rncs
23.0692
Jurs Rpcg
0.47991
Jurs Rpcs
0
Jurs Rpsa
0.21411
Jurs Sasa
421.966
Jurs Tasa
331.615
Jurs Tpsa
90.3506
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
64.7964
Shadow Xz
42.2016
Shadow Yz
30.9048
Shadow Nu
2.30425
Tcm Name2
PAI QIAN CAO
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/5383.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.72016
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
5.212
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1063
Kappa 2 Am
4.4863
Kappa 3 Am
2.8516
Num Hdonors
1
Num Chains
4
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
7.899
Es Sum Aa Nh
3.211
Es Sum Aaa C
2.217
Es Sum Aas C
2.009
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
4.982
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
1.67092
Jurs Dpsa 3
72.8762
Jurs Fnsa 1
0.49802
Jurs Fnsa 2
-0.92531
Jurs Fnsa 3
-0.14655
Jurs Fpsa 1
0.50197
Jurs Fpsa 2
0.33718
Jurs Fpsa 3
0.02616
Jurs Pnsa 1
210.148
Jurs Pnsa 2
-390.445
Jurs Pnsa 3
-61.8354
Jurs Ppsa 1
211.818
Jurs Ppsa 3
11.0407
Jurs Wnsa 1
88.6751
Jurs Wnsa 2
-164.755
Jurs Wnsa 3
-26.0925
Jurs Wpsa 1
89.3802
Jurs Wpsa 3
4.65882
Num Pi Bonds
0
Tcm Name En
BeautifuI PhyIIodium
Admet Psa 2 D
41.285
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.341
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
-0.268
Nplus O Count
4
Num H Donors
1
Admet Alog P98
0.25
Admet Ext Ppb
-9.63746
Drug Likeness
0.651
Es Count Aa Ch
4
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
2
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
3
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
2
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
10
Organic Count
17
Rad Of Gyration
2.62776
Shadow Xyfrac
0.58637
Shadow Xzfrac
0.63739
Shadow Yzfrac
0.64444
Strain Energy
21.15
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
234.137
Molecular Sasa
427.097
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3517
Shadow Ylength
8.94635
Shadow Zlength
5.36036
Admet Bbb Level
3
Isomeric Smiles
C[N+](C)(CCC1=CNC2=C1C=C(C=C2)OC)[O-]
Molecular Savol
372.074
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.5392
Admet Solubility
-1.683
Canonical Smiles
C[N+](C)(CCC1=CNC2=C1C=C(C=C2)OC)[O-]
Herb Alias Names
5-methoxy DMT N-oxide4006-02-4SCHEMBL50415612-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine oxideCHEBI:2290235-methoxy-n,n-dimethyltryptamine-n-oxide
Minimized Energy
20.72
Molecular Weight
234.140
Molecular Volume
198.25
Molecular Weight
234.29 g/mol
Num Macro Chains
0
Molecular Formula
C13H18N2O2
Molecular Formula
C13H18N2O2
Molecular Formula
C13H18N2O2
Num Rotatable Bonds
4
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
1
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
60.1888
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.96
Admet Ext Hepatotoxic
-2.79569
Admet Unknown Alog P98
0
Molecular Surface Area
271.48
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
4
Molecular Polar Surface Area
42.09
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.14
Admet Ext Ppb Applicability#Md
10.2395
Fda Maximum Daily Dose (Fdamdd)
0.918
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.7043
Admet Ext Ppb Applicability#Mdpvalue
0.836697
Molecular Fractional Polar Surface Area
0.155
Admet Ext Hepatotoxic Applicability#Md
10.4948
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.037742
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.027228
Quantitative Estimate Of Drug Likeness（Qed）
0.651