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Herb: 4Ingredient: 1Target: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27738
- Core Entity Id
- 34013
- Source Entity Count
- 1
- Preferred Name
- N-methylmescaline
- Name En
- Pubchem Id
- 138365
- Smiles Canonical
- CNCCC1=CC(=C(C(=C1)OC)OC)OC
- Molecular Formula
- C12H19NO3
- Molecular Weight
- 225.2880
- Inchikey
- OTXANOLOOUNVSR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H19NO3/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3/h7-8,13H,5-6H2,1-4H3
- Isomeric Smiles
- CNCCC1=CC(=C(C(=C1)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.4743
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.7960
- Polar Surface Area
- 39.7200
- Molecular Volume
- 199.9600
- Alogp
- 1.6390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Methylmescaline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-Methylmescaline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-methylmescaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-methylmescaline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
n-methylmescaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4838-96-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4838-96-4
Role
alias
Source
HERB_v2
Preferred
No
Name
4838-96-4
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L3CNA
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000277427
Role
alias
Source
TCMBank
Preferred
No
Name
BG01527645
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneethanamine,3,4,5-trimethoxy-N-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneethanamine,3,4,5-trimethoxy-N-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzeneethanamine,3,4,5-trimethoxy-N-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenethanamine, 3,4,5-trimethoxy-N-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenethanamine,3,4,5-trimethoxy-N-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenethanamine,3,4,5-trimethoxy-N-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08310
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7319
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7319
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7319
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL100531
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1D6604
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00197505
Role
alias
Source
TCMBank
Preferred
No
Name
KB-295584
Role
alias
Source
TCMBank
Preferred
No
Name
LNN57P8WGG
Role
alias
Source
itcmdb_public
Preferred
No
Name
LNN57P8WGG
Role
alias
Source
HERB_v2
Preferred
No
Name
Mescaline, N-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
N-Methyl-2-(3,4,5-trimethoxyphenyl)ethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methyl-2-(3,4,5-trimethoxyphenyl)ethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methyl-2-(3,4,5-trimethoxyphenyl)ethanamine
Role
alias
Source
TCMBank
Preferred
No
Name
N-Methyl-3,4,5-trimethoxybenzeneethanamine
Role
alias
Source
TCMBank
Preferred
No
Name
N-Methylmescaline
Role
alias
Source
TCMBank
Preferred
No
Name
N-methyl-3,4,5-trimethoxyphenethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
N-methyl-3,4,5-trimethoxyphenethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-methyl-3,4,5-trimethoxyphenethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-methyl-N-[2-(3,4,5-trimethoxy-phenyl)-ethyl]-amine
Role
alias
Source
TCMBank
Preferred
No
Name
OTXANOLOOUNVSR-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4320087
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1531060
Role
alias
Source
TCMBank
Preferred
No
Name
n-Methyl-2-(3,4,5-trimethoxyphenyl)ethan-1-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Methyl-2-(3,4,5-trimethoxyphenyl)ethan-1-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
暗绿龙舌兰;骆驼刺
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AN LU LONG SHE LAN; LUO TUO CI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peyote; Manaplant Alhagi Sweet Secretion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4838-96-4AC1L3CNAAKOS000277427BG01527645Benzeneethanamine,3,4,5-trimethoxy-N-methyl-Benzenethanamine, 3,4,5-trimethoxy-N-methyl-Benzenethanamine,3,4,5-trimethoxy-N-methyl-C08310CHEBI:7319CHEMBL100531CTK1D6604DTXSID00197505KB-295584LNN57P8WGGMescaline, N-methyl-N-Methyl-2-(3,4,5-trimethoxyphenyl)ethanamineN-Methyl-3,4,5-trimethoxybenzeneethanamineN-methyl-3,4,5-trimethoxyphenethylamineN-methyl-N-[2-(3,4,5-trimethoxy-phenyl)-ethyl]-amineOTXANOLOOUNVSR-UHFFFAOYSA-NSCHEMBL4320087ZINC1531060n-Methyl-2-(3,4,5-trimethoxyphenyl)ethan-1-amine暗绿龙舌兰;骆驼刺AN LU LONG SHE LAN; LUO TUO CIPeyote; Manaplant Alhagi Sweet Secretion
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037105
Npass
NPC262641
Tcmid
14575
Sym Map
SMIT16672
Pub Chem
138365
Tcmbank
TCMBANKIN015691TCMBANKIN053425
Etcm Ingredient
N-Methylmescaline
Itcmdb Generated
ITX-INGREDIENT-EFF1F2CE4F45ITX-INGREDIENT-488736760F43
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.95281
Jx
2.90304
Jy
3.09383
Bic
0.69512
Cic
1.04718
Phi
5.41566
Sic
0.7382
Log D
0.507
Sc 0
16
Sc 1
16
Sc 2
20
Type
Other ingredients
Alog P
1.639
Chi 0
11.9663
Chi 1
7.76108
Chi 2
5.88841
In Ch I
InChI=1S/C12H19NO3/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3/h7-8,13H,5-6H2,1-4H3
Mol Wt
225.288
Pmi X
93.6014
Energy
31.51
Sc 3 C
4
Sc 3 P
26
Smiles
CNCCC1=CC(=C(C(=C1)OC)OC)OC
Zagreb
72
Chi 3 C
0.67354
Chi 3 P
4.96924
Chi V 0
10.2937
Chi V 1
5.19892
Chi V 2
3.38714
Kappa 1
14.0625
Kappa 2
7.34999
Kappa 3
3.76923
Mol Log P
1.4743
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
63.45
Chi 3 Ch
0
Dipole X
4.41367
Dipole Y
-1.77056
Dipole Z
-0.00048
Iac Mean
1.45828
In Ch Ikey
OTXANOLOOUNVSR-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
暗绿龙舌兰;骆驼刺
Admet Bbb
-0.274
Chi V 3 C
0.28673
Chi V 3 P
2.38818
Es Sum D O
0
Es Sum T N
0
E Adj Equ
160.067
E Adj Mag
212.877
Hba Count
3
Hbd Count
1
Iac Total
51.0398
Jurs Rasa
0.85781
Jurs Rncg
0.23384
Jurs Rncs
2.05454
Jurs Rpcg
0.28282
Jurs Rpcs
2.11763
Jurs Rpsa
0.14218
Jurs Sasa
417.833
Jurs Tasa
358.425
Jurs Tpsa
59.4084
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
69.2302
Shadow Xz
37.9636
Shadow Yz
27.8916
Shadow Nu
3.92643
Tcm Name2
AN LU LONG SHE LAN; LUO TUO CI
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/5756.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.75556
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
15.799
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.1264
Kappa 2 Am
6.60124
Kappa 3 Am
3.27545
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.941
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.197
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
6.781
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.106
Es Sum Sss N
0
Jurs Dpsa 1
-11.5862
Jurs Dpsa 3
32.7955
Jurs Fnsa 1
0.51386
Jurs Fnsa 2
-0.76132
Jurs Fnsa 3
-0.05399
Jurs Fpsa 1
0.48613
Jurs Fpsa 2
0.23233
Jurs Fpsa 3
0.0245
Jurs Pnsa 1
214.71
Jurs Pnsa 2
-318.103
Jurs Pnsa 3
-22.5555
Jurs Ppsa 1
203.124
Jurs Ppsa 3
10.2399
Jurs Wnsa 1
89.7129
Jurs Wnsa 2
-132.914
Jurs Wnsa 3
-9.42446
Jurs Wpsa 1
84.8718
Jurs Wpsa 3
4.27858
Num Pi Bonds
0
Tcm Name En
Peyote; Manaplant Alhagi Sweet Secretion
Admet Psa 2 D
39.6
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.839
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
4
Num H Donors
1
Admet Alog P98
1.639
Admet Ext Ppb
-3.60688
Drug Likeness
0.796
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
4
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
4
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
6
Organic Count
16
Rad Of Gyration
2.16374
Shadow Xyfrac
0.51302
Shadow Xzfrac
0.83582
Shadow Yzfrac
0.81154
Strain Energy
22.7
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
225.136
Molecular Sasa
447.449
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3544
Shadow Ylength
10.1049
Shadow Zlength
3.40116
Admet Bbb Level
2
Isomeric Smiles
CNCCC1=CC(=C(C(=C1)OC)OC)OC
Molecular Savol
386.735
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.0336
Admet Solubility
-2.281
Canonical Smiles
CNCCC1=CC(=C(C(=C1)OC)OC)OC
Herb Alias Names
4838-96-4N-Methyl-2-(3,4,5-trimethoxyphenyl)ethanamineBenzenethanamine, 3,4,5-trimethoxy-N-methyl-Benzenethanamine,3,4,5-trimethoxy-N-methyl-LNN57P8WGGCHEBI:7319Benzeneethanamine,3,4,5-trimethoxy-N-methyl-N-methyl-3,4,5-trimethoxyphenethylaminen-Methyl-2-(3,4,5-trimethoxyphenyl)ethan-1-amine
Minimized Energy
8.81
Molecular Weight
225.140
Molecular Volume
199.96
Molecular Weight
225.28 g/mol
Num Macro Chains
0
Molecular Formula
C12H19NO3
Molecular Formula
C12H19NO3
Molecular Formula
C12H19NO3
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
49.8308
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.764
Admet Ext Hepatotoxic
-2.05557
Admet Unknown Alog P98
0
Molecular Surface Area
271.7
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
4
Molecular Polar Surface Area
39.72
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.111
Admet Ext Ppb Applicability#Md
9.86801
Fda Maximum Daily Dose (Fdamdd)
0.434
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.586
Admet Ext Ppb Applicability#Mdpvalue
0.931958
Molecular Fractional Polar Surface Area
0.146
Admet Ext Hepatotoxic Applicability#Md
8.81063
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000799
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.553424
Quantitative Estimate Of Drug Likeness（Qed）
0.796