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Herb: 3Ingredient: 1Target: 16Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7092
- Core Entity Id
- 11065
- Source Entity Count
- 1
- Preferred Name
- 5-methoxy-n-methyltryptamine
- Name En
- Pubchem Id
- 16184
- Smiles Canonical
- CNCCC1=CNC2=C1C=C(C=C2)OC
- Molecular Formula
- C12H16N2O
- Molecular Weight
- 204.2730
- Inchikey
- NFDDCRIHMZGWBP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3
- Isomeric Smiles
- CNCCC1=CNC2=C1C=C(C=C2)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.9384
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7980
- Polar Surface Area
- 37.0400
- Molecular Volume
- 170.1200
- Alogp
- 1.9660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Methoxy-N-methyltryptamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-methoxy-n-methyltryptamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-methoxy-n-methyltryptamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-methoxy-n-methyltryptamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1H-Indole-3-ethanamine, 5-methoxy-N-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Indole-3-ethanamine, 5-methoxy-N-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(5-Methoxy-1H-indol-3-yl)-N-methylethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(5-Methoxy-1H-indol-3-yl)-N-methylethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2009-03-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2009-03-2
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methoxy-N-methyl-1H-indole-3-ethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methoxy-N-methyl-1H-indole-3-ethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0160626
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0160626
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:189635
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:189635
Role
alias
Source
HERB_v2
Preferred
No
Name
N,O-dimethylserotonin
Role
alias
Source
HERB_v2
Preferred
No
Name
N,O-dimethylserotonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
YBO217L5YV
Role
alias
Source
HERB_v2
Preferred
No
Name
YBO217L5YV
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-methyl-5-methoxy-1h-indole-3-ethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
n-methyl-5-methoxy-1h-indole-3-ethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
排钱草;芦竹根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PAI QIAN CAO;LU ZHU GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BeautifuI PhyIIodium;Giantreed Rhizome
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1H-Indole-3-ethanamine, 5-methoxy-N-methyl-2-(5-Methoxy-1H-indol-3-yl)-N-methylethanamine2009-03-25-methoxy-N-methyl-1H-indole-3-ethanamineBRN 0160626CHEBI:189635N,O-dimethylserotoninYBO217L5YVn-methyl-5-methoxy-1h-indole-3-ethanamine排钱草;芦竹根PAI QIAN CAO;LU ZHU GENBeautifuI PhyIIodium;Giantreed Rhizome
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011771
Npass
NPC76748
Tcmid
14031
Pub Chem
16184
Tcmbank
TCMBANKIN005584TCMBANKIN056530
Etcm Ingredient
5-Methoxy-N-methyltryptamine
Itcmdb Generated
ITX-INGREDIENT-E205C9F9FE0DITX-INGREDIENT-EAE344F364AE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50689
Jx
2.3127
Jy
2.3947
Bic
0.79841
Cic
0.39999
Phi
3.03903
Sic
0.89761
Log D
0.75
Sc 0
15
Sc 1
16
Sc 2
21
Alog P
1.966
Chi 0
10.6734
Chi 1
7.34686
Chi 2
5.99091
In Ch I
InChI=1S/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3
Mol Wt
204.273
Pmi X
69.2697
Energy
39.67
Sc 3 C
4
Sc 3 P
28
Smiles
CNCCC1=CNC2=C1C=C(C=C2)OC
Zagreb
74
Chi 3 C
0.67354
Chi 3 P
5.17626
Chi V 0
9.13186
Chi V 1
5.13486
Chi V 2
3.57898
Kappa 1
11.4844
Kappa 2
5.36507
Kappa 3
2.57142
Mol Log P
1.9384
Sc 3 Ch
0
Alog P Mr
61.61
Chi 3 Ch
0
Dipole X
-0.4799
Dipole Y
3.09044
Dipole Z
0.00009
Iac Mean
1.43743
In Ch Ikey
NFDDCRIHMZGWBP-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
排钱草;芦竹根
Admet Bbb
-0.129
Chi V 3 C
0.31444
Chi V 3 P
2.61892
Es Sum D O
0
Es Sum T N
0
E Adj Equ
164.849
E Adj Mag
226.477
Hba Count
1
Hbd Count
2
Iac Total
44.5605
Jurs Rasa
0.80823
Jurs Rncg
0.31761
Jurs Rncs
7.5549
Jurs Rpcg
0.52356
Jurs Rpcs
3.92007
Jurs Rpsa
0.19176
Jurs Sasa
392.068
Jurs Tasa
316.882
Jurs Tpsa
75.1852
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
62.3667
Shadow Xz
34.7702
Shadow Yz
23.8405
Shadow Nu
3.63648
Tcm Name2
PAI QIAN CAO;LU ZHU GEN
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/5443.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.12748
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
5.221
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.2064
Kappa 2 Am
4.46637
Kappa 3 Am
2.03184
Num Hdonors
2
Num Chains
2
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
8.176
Es Sum Aa Nh
3.265
Es Sum Aaa C
2.422
Es Sum Aas C
2.241
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
3.663
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.154
Es Sum Sss N
0
Jurs Dpsa 1
-236.042
Jurs Dpsa 3
31.4849
Jurs Fnsa 1
0.80102
Jurs Fnsa 2
-0.88089
Jurs Fnsa 3
-0.07155
Jurs Fpsa 1
0.19897
Jurs Fpsa 2
0.02861
Jurs Fpsa 3
0.00875
Jurs Pnsa 1
314.055
Jurs Pnsa 2
-345.365
Jurs Pnsa 3
-28.0504
Jurs Ppsa 1
78.013
Jurs Ppsa 3
3.43447
Jurs Wnsa 1
123.131
Jurs Wnsa 2
-135.406
Jurs Wnsa 3
-10.9977
Jurs Wpsa 1
30.5863
Jurs Wpsa 3
1.34654
Num Pi Bonds
0
Tcm Name En
BeautifuI PhyIIodium;Giantreed Rhizome
Admet Psa 2 D
36.795
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
2.021
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
2
Admet Alog P98
1.966
Admet Ext Ppb
-7.33084
Drug Likeness
0.798
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
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
10
Organic Count
15
Rad Of Gyration
2.39156
Shadow Xyfrac
0.57404
Shadow Xzfrac
0.82437
Shadow Yzfrac
0.79797
Strain Energy
19.89
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
204.126
Molecular Sasa
411.595
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3846
Shadow Ylength
8.77249
Shadow Zlength
3.40565
Admet Bbb Level
2
Isomeric Smiles
CNCCC1=CNC2=C1C=C(C=C2)OC
Molecular Savol
357.848
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.00128
Admet Solubility
-2.917
Canonical Smiles
CNCCC1=CNC2=C1C=C(C=C2)OC
Herb Alias Names
2009-03-21H-Indole-3-ethanamine, 5-methoxy-N-methyl-2-(5-Methoxy-1H-indol-3-yl)-N-methylethanamineN,O-dimethylserotoninn-methyl-5-methoxy-1h-indole-3-ethanamineYBO217L5YVBRN 01606265-methoxy-N-methyl-1H-indole-3-ethanamineCHEBI:189635
Minimized Energy
19.78
Molecular Weight
204.130
Molecular Volume
170.12
Molecular Weight
204.27 g/mol
Num Macro Chains
0
Molecular Formula
C12H16N2O
Molecular Formula
C12H16N2O
Molecular Formula
C12H16N2O
Num Rotatable Bonds
4
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
59.0901
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.26
Admet Ext Hepatotoxic
-2.73984
Admet Unknown Alog P98
0
Molecular Surface Area
231.01
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
37.04
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.143
Admet Ext Ppb Applicability#Md
11.0433
Fda Maximum Daily Dose (Fdamdd)
0.934
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7219
Admet Ext Ppb Applicability#Mdpvalue
0.464243
Molecular Fractional Polar Surface Area
0.16
Admet Ext Hepatotoxic Applicability#Md
11.3934
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005318
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001647
Quantitative Estimate Of Drug Likeness（Qed）
0.798