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Herb: 6Ingredient: 1Target: 12Links: 18
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25870
- Core Entity Id
- 31946
- Source Entity Count
- 1
- Preferred Name
- Meodmt
- Name En
- Pubchem Id
- 1832
- Smiles Canonical
- CN(C)CCC1=CNC2=C1C=C(C=C2)OC
- Molecular Formula
- C13H18N2O
- Molecular Weight
- 218.3000
- Inchikey
- ZSTKHSQDNIGFLM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3
- Isomeric Smiles
- CN(C)CCC1=CNC2=C1C=C(C=C2)OC
- Cas Id
- 1019-45-0
- Ob Score
- 63.7790
- Mol Logp
- 2.2806
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8520
- Polar Surface Area
- 28.2600
- Molecular Volume
- 188.9900
- Alogp
- 2.5010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Meodmt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Meodmt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Meodmt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1019-45-0
Role
alias
Source
HERB_v2
Preferred
No
Name
1019-45-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2-Dimethylaminoethyl)-5-methoxyindole
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2-Dimethylaminoethyl)-5-methoxyindole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-MeO-DMT
Role
alias
Source
HERB_v2
Preferred
No
Name
5-MeO-DMT
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxy-N,N-dimethyltryptamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxy-N,N-dimethyltryptamine
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methoxydimethyltryptamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxydimethyltryptamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Methoxybufotenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Methoxybufotenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylbufotenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylbufotenine
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N-Dimethyl-5-methoxytryptamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,N-Dimethyl-5-methoxytryptamine
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methylbufotenine
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methylbufotenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,N-Dimethyl-5-Methoxy Tryptamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N,N-Dimethyl-5-methoxy tryptamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
排钱草;吴茱萸;虉草;红母鸡草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PAI QIAN CAO;WU ZHU YU;YI CAO;HONG MU JI CAO;WU ZHU YU;PAI QIAN CAO YI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Beautiful Phyllodium;Medicinal Evodia;Reed Canary-grass;Hookedhairypod TickcIover
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
MeODMT;n,n-dimethyl-5-methoxy tryptamine
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1019-45-03-(2-Dimethylaminoethyl)-5-methoxyindole5-MeO-DMT5-Methoxy-N,N-dimethyltryptamine5-MethoxydimethyltryptamineMethoxybufoteninMethylbufotenineN,N-Dimethyl-5-methoxytryptamineO-MethylbufotenineN,N-Dimethyl-5-Methoxy Tryptamine排钱草;吴茱萸;虉草;红母鸡草PAI QIAN CAO;WU ZHU YU;YI CAO;HONG MU JI CAO;WU ZHU YU;PAI QIAN CAO YI CAOBeautiful Phyllodium;Medicinal Evodia;Reed Canary-grass;Hookedhairypod TickcIoverMeODMT;n,n-dimethyl-5-methoxy tryptamine
Cross References
Trusted external identifiers retained for this final record.
Cas
1019-45-0
Herb
HBIN034754HBIN037138
Npass
NPC92111
Tcmid
6369
Tcmsp
MOL004024
Sym Map
SMIT06009SMIT15169
Pub Chem
1832
Tcmbank
TCMBANKIN052712TCMBANKIN061290
Etcm Ingredient
N,N-Dimethyl-5-methoxy tryptamine
Itcmdb Generated
ITX-INGREDIENT-714F0CA9CAAEITX-INGREDIENT-CC98396DE367
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.625
Jx
2.23847
Jy
2.32351
Bic
0.81288
Cic
0.375
Phi
3.26807
Sic
0.90625
Log D
0.961
Sc 0
16
Sc 1
17
Sc 2
23
Type
Other ingredients
Alog P
2.501
Chi 0
11.5436
Chi 1
7.7027
Chi 2
6.81988
In Ch I
InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3
Mol Wt
218.3
Pmi X
77.5905
Cas Id
1019-45-0
Energy
38.86
Sc 3 C
5
Sc 3 P
29
Smiles
c1([H])c(OC([H])([H])[H])c([H])c(c(C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c([H])n2[H])c2c1[H]
Zagreb
80
Chi 3 C
1.08178
Chi 3 P
5.3626
Chi V 0
10.0791
Chi V 1
5.49196
Chi V 2
4.2787
Kappa 1
12.4567
Kappa 2
5.55765
Kappa 3
3.02972
Mol Log P
2.280600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.904
Chi 3 Ch
0
Dipole X
2.9177
Dipole Y
-1.04491
Dipole Z
-0.02416
Iac Mean
1.40615
In Ch Ikey
ZSTKHSQDNIGFLM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
63.77963.77933695
Suppress
0
Tcm Name
排钱草;吴茱萸;虉草;红母鸡草
Admet Bbb
0.187
Chi V 3 C
0.63066
Chi V 3 P
2.80294
Es Sum D O
0
Es Sum T N
0
E Adj Equ
182.74
E Adj Mag
254.084
Hba Count
1
Hbd Count
1
Iac Total
47.8094
Jurs Rasa
0.85505
Jurs Rncg
0.31783
Jurs Rncs
7.42386
Jurs Rpcg
0.51756
Jurs Rpcs
3.7502
Jurs Rpsa
0.14494
Jurs Sasa
410.142
Jurs Tasa
350.696
Jurs Tpsa
59.4464
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
65.6202
Shadow Xz
38.7563
Shadow Yz
27.2537
Shadow Nu
2.8307
Tcm Name2
PAI QIAN CAO;WU ZHU YU;YI CAO;HONG MU JI CAO;WU ZHU YU;PAI QIAN CAO YI CAO
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/2524.mol2
Reference
2, 6, 658
Chi V 3 Ch
0
Dipole Mag
3.09925
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
5.247
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.1739
Kappa 2 Am
4.67957
Kappa 3 Am
2.45103
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
0
Es Count T N
0
Es Sum Aa Ch
8.228
Es Sum Aa Nh
3.289
Es Sum Aaa C
2.44
Es Sum Aas C
2.264
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
5.887
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.193
Jurs Dpsa 1
-220.303
Jurs Dpsa 3
26.579
Jurs Fnsa 1
0.76856
Jurs Fnsa 2
-0.84462
Jurs Fnsa 3
-0.05651
Jurs Fpsa 1
0.23143
Jurs Fpsa 2
0.03366
Jurs Fpsa 3
0.00829
Jurs Pnsa 1
315.223
Jurs Pnsa 2
-346.412
Jurs Pnsa 3
-23.1754
Jurs Ppsa 1
94.9198
Jurs Ppsa 3
3.40355
Jurs Wnsa 1
129.286
Jurs Wnsa 2
-142.078
Jurs Wnsa 3
-9.50522
Jurs Wpsa 1
38.9306
Jurs Wpsa 3
1.39594
Num Pi Bonds
0
Tcm Name En
Beautiful Phyllodium;Medicinal Evodia;Reed Canary-grass;Hookedhairypod TickcIover
Admet Psa 2 D
27.337
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
2.115
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
3
Num H Donors
1
Admet Alog P98
2.501
Admet Ext Ppb
-7.51176
Drug Likeness
0.852
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
1
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
10
Organic Count
16
Rad Of Gyration
2.49743
Shadow Xyfrac
0.59283
Shadow Xzfrac
0.71554
Shadow Yzfrac
0.69696
Strain Energy
19.35
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
0
Molecular Mass
218.142
Molecular Sasa
426
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3823
Shadow Ylength
8.93934
Shadow Zlength
4.37427
Admet Bbb Level
1
Isomeric Smiles
CN(C)CCC1=CNC2=C1C=C(C=C2)OC
Molecular Savol
369.266
Molecule Weight
218.33
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.61673
Admet Solubility
-3.536
Canonical Smiles
CN(C)CCC1=CNC2=C1C=C(C=C2)OC
Herb Alias Names
N,N-Dimethyl-5-methoxytryptamine1019-45-05-Methoxy-N,N-dimethyltryptamineMethoxybufoteninO-Methylbufotenine5-MeO-DMT5-MethoxydimethyltryptamineMethylbufotenine3-(2-Dimethylaminoethyl)-5-methoxyindole
Minimized Energy
19.51
Molecular Weight
218.140
Molecular Volume
188.99
Molecular Weight
218.295
Molecule Formula
C13H18N2O
Num Macro Chains
0
Molecular Formula
C13H18N2O
Molecular Formula
C13H18N2O
Molecular Formula
C13H18N2O
Num Rotatable Bonds
4
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
39.128
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.954
Admet Ext Hepatotoxic
-2.17713
Admet Unknown Alog P98
0
Molecular Surface Area
257.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
28.26
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.091
Admet Ext Ppb Applicability#Md
10.7342
Fda Maximum Daily Dose (Fdamdd)
0.906
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.5904
Admet Ext Ppb Applicability#Mdpvalue
0.62439
Molecular Fractional Polar Surface Area
0.109
Admet Ext Hepatotoxic Applicability#Md
10.8906
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.045945
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008727
Quantitative Estimate Of Drug Likeness（Qed）
0.852